CID 171990414

Cyanopeptolin cp1053

Structural Information

Molecular Formula
C56H75N7O13
SMILES
CCCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=CC=C5)C(C)C)C
InChI
InChI=1S/C56H75N7O13/c1-6-7-8-9-10-11-18-23-45(65)57-42(33-47(67)68)51(70)61-49-35(4)76-56(75)48(34(2)3)60-52(71)43(31-36-19-14-12-15-20-36)62(5)55(74)44(32-37-21-16-13-17-22-37)63-46(66)29-28-40(54(63)73)58-50(69)41(59-53(49)72)30-38-24-26-39(64)27-25-38/h12-17,19-22,24-27,34-35,40-44,46,48-49,64,66H,6-11,18,23,28-33H2,1-5H3,(H,57,65)(H,58,69)(H,59,72)(H,60,71)(H,61,70)(H,67,68)
InChIKey
RLZCTUKZXQMLOK-UHFFFAOYSA-N
Compound name
3-(decanoylamino)-4-[[2,5-dibenzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1053.5422 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1054.5495 319.5
[M+Na]+ 1076.5314 322.3
[M-H]- 1052.5349 312.8
[M+NH4]+ 1071.5760 317.7
[M+K]+ 1092.5054 299.9
[M+H-H2O]+ 1036.5395 290.2
[M+HCOO]- 1098.5404 317.6
[M+CH3COO]- 1112.5561 319.5
[M+Na-2H]- 1074.5169 333.0
[M]+ 1053.5417 337.3
[M]- 1053.5427 337.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.