CID 16133982

562105-29-7

Structural Information

Molecular Formula
C75H72Cl2N10O17
SMILES
CCCCC1=CC=C(C=C1)CN2CCN(CC2)CC3=C(C=C4[C@H](NC(=O)[C@@H]5[C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O)OC9=C(C=C(C[C@@H]1C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)O)C(=O)N[C@H]8C(=O)N[C@H](C1=CC(=C(C=C1)O)C4=C3O)C(=O)N5)C=C9)Cl)Cl)O)C(=O)NC)O
InChI
InChI=1S/C75H72Cl2N10O17/c1-3-4-5-35-6-8-36(9-7-35)33-86-18-20-87(21-19-86)34-47-53(91)32-46-59(67(47)93)45-26-39(12-14-51(45)89)61-72(98)85-65(75(101)84-64(46)71(97)79-2)66(92)40-13-17-55(49(77)27-40)104-58-30-42-29-57(68(58)94)103-54-16-10-37(22-48(54)76)23-50-69(95)81-62(73(99)83-63(42)74(100)82-61)41-24-43(88)31-44(25-41)102-56-28-38(11-15-52(56)90)60(78)70(96)80-50/h6-17,22,24-32,50,60-66,88-94H,3-5,18-21,23,33-34,78H2,1-2H3,(H,79,97)(H,80,96)(H,81,95)(H,82,100)(H,83,99)(H,84,101)(H,85,98)/t50-,60-,61-,62+,63-,64+,65+,66-/m1/s1
InChIKey
BIKDXUOWNCLODJ-VSJZBMSYSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-48-[[4-[(4-butylphenyl)methyl]piperazin-1-yl]methyl]-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-N-methyl-21,35,38,54,56,59-hexaoxo-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),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1454.4454 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1455.4527 295.5
[M+Na]+ 1477.4346 309.7
[M-H]- 1453.4381 293.9
[M+NH4]+ 1472.4792 298.9
[M+K]+ 1493.4086 290.8
[M+H-H2O]+ 1437.4427 287.2
[M+HCOO]- 1499.4436 299.3
[M+CH3COO]- 1513.4593 300.2
[M+Na-2H]- 1475.4201 299.6
[M]+ 1454.4449 310.3
[M]- 1454.4459 310.3
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.