CID 171990468

Cyanopeptolin cp1034

Structural Information

Molecular Formula
C51H74N10O13
SMILES
CCCCCCCC(=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)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C51H74N10O13/c1-6-7-8-9-13-18-39(63)55-36(28-41(65)66)45(68)59-43-30(4)74-50(73)42(29(2)3)58-46(69)37(26-32-19-21-33(62)22-20-32)60(5)49(72)38(27-31-15-11-10-12-16-31)61-40(64)24-23-35(48(61)71)57-44(67)34(56-47(43)70)17-14-25-54-51(52)53/h10-12,15-16,19-22,29-30,34-38,40,42-43,62,64H,6-9,13-14,17-18,23-28H2,1-5H3,(H,55,63)(H,56,70)(H,57,67)(H,58,69)(H,59,68)(H,65,66)(H4,52,53,54)
InChIKey
XXENRGSHBNVEAK-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(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]-3-(octanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1034.5437 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.5510 321.9
[M+Na]+ 1057.5329 321.0
[M-H]- 1033.5364 314.3
[M+NH4]+ 1052.5775 319.0
[M+K]+ 1073.5069 304.0
[M+H-H2O]+ 1017.5410 292.8
[M+HCOO]- 1079.5419 318.6
[M+CH3COO]- 1093.5576 320.4
[M+Na-2H]- 1055.5184 340.8
[M]+ 1034.5432 337.4
[M]- 1034.5442 337.4
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.