CID 16133952

562105-28-6

Structural Information

Molecular Formula
C79H81Cl2N11O17
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)NCCCN(C)C)O
InChI
InChI=1S/C79H81Cl2N11O17/c1-4-5-7-39-8-10-40(11-9-39)37-91-22-24-92(25-23-91)38-51-57(96)36-50-63(71(51)98)49-30-43(14-16-55(49)94)65-76(103)89-69(79(106)88-68(50)75(102)83-20-6-21-90(2)3)70(97)44-15-19-59(53(81)31-44)109-62-34-46-33-61(72(62)99)108-58-18-12-41(26-52(58)80)27-54-73(100)85-66(77(104)87-67(46)78(105)86-65)45-28-47(93)35-48(29-45)107-60-32-42(13-17-56(60)95)64(82)74(101)84-54/h8-19,26,28-36,54,64-70,93-99H,4-7,20-25,27,37-38,82H2,1-3H3,(H,83,102)(H,84,101)(H,85,100)(H,86,105)(H,87,104)(H,88,106)(H,89,103)/t54-,64-,65-,66+,67-,68+,69+,70-/m1/s1
InChIKey
CSKQCHMJXABFNC-UJYLQPTNSA-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-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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

1525.5189 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1526.5262 299.0
[M+Na]+ 1548.5081 312.9
[M-H]- 1524.5116 297.6
[M+NH4]+ 1543.5527 302.4
[M+K]+ 1564.4821 294.3
[M+H-H2O]+ 1508.5162 290.4
[M+HCOO]- 1570.5171 302.7
[M+CH3COO]- 1584.5328 303.5
[M+Na-2H]- 1546.4936 304.3
[M]+ 1525.5184 314.1
[M]- 1525.5194 314.1
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.