CID 16133947

562105-19-5

Structural Information

Molecular Formula
C104H114Cl2N14O21
SMILES
CCCCC1=CC=C(C=C1)CN[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=CC(=C(C(=C8C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O4)C=C2)C(=O)N1)NC)O)O)Cl)O)O)CN1CCN(CC1)CC1=CC=C(C=C1)C1=CC=CC=C1)O)C(=O)NCCCN(C)C)O)Cl)C(=O)NCCCN(C)C)O)O
InChI
InChI=1S/C104H114Cl2N14O21/c1-7-8-14-55-17-19-57(20-18-55)52-110-89-92(127)93(128)95(103(136)109-36-13-38-118(5)6)141-104(89)140-94-79-47-64-48-80(94)139-77-34-29-63(45-71(77)105)90(125)88-102(135)115-86(97(130)108-35-12-37-117(3)4)68-51-75(123)70(54-120-41-39-119(40-42-120)53-58-21-25-60(26-22-58)59-15-10-9-11-16-59)91(126)81(68)67-44-61(27-32-73(67)121)84(99(132)116-88)112-100(133)85(64)113-101(134)87-69-49-66(50-76(124)82(69)106)138-78-46-62(28-33-74(78)122)83(107-2)98(131)111-72(96(129)114-87)43-56-23-30-65(137-79)31-24-56/h9-11,15-34,44-51,72,83-90,92-93,95,104,107,110,121-128H,7-8,12-14,35-43,52-54H2,1-6H3,(H,108,130)(H,109,136)(H,111,131)(H,112,133)(H,113,134)(H,114,129)(H,115,135)(H,116,132)/t72-,83-,84-,85-,86+,87+,88+,89-,90-,92-,93+,95+,104-/m1/s1
InChIKey
LQWOSZRJCRDFKO-HGRGKLNKSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-3-[(4-butylphenyl)methylamino]-6-[3-(dimethylamino)propylcarbamoyl]-4,5-dihydroxyoxan-2-yl]oxy-5,32-dichloro-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-48-[[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methyl]-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1964.766 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1965.7733 298.5
[M+Na]+ 1987.7552 311.9
[M-H]- 1963.7587 299.1
[M+NH4]+ 1982.7998 302.4
[M+K]+ 2003.7292 296.1
[M+H-H2O]+ 1947.7633 291.4
[M+HCOO]- 2009.7642 302.6
[M+CH3COO]- 2023.7799 303.2
[M+Na-2H]- 1985.7407 309.7
[M]+ 1964.7655 313.4
[M]- 1964.7665 313.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.