CID 171990288

Cyanopeptolin cp1076

Structural Information

Molecular Formula
C54H80N10O13
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)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)OC)C(C)C)C
InChI
InChI=1S/C54H80N10O13/c1-7-8-9-10-11-12-16-21-42(65)58-39(31-44(67)68)48(70)62-46-33(4)77-53(75)45(32(2)3)61-49(71)40(29-35-22-24-36(76-6)25-23-35)63(5)52(74)41(30-34-18-14-13-15-19-34)64-43(66)27-26-38(51(64)73)60-47(69)37(59-50(46)72)20-17-28-57-54(55)56/h13-15,18-19,22-25,32-33,37-41,43,45-46,66H,7-12,16-17,20-21,26-31H2,1-6H3,(H,58,65)(H,59,72)(H,60,69)(H,61,71)(H,62,70)(H,67,68)(H4,55,56,57)
InChIKey
GGNHOGKJVRXHNS-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-methoxyphenyl)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-(decanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1076.5906 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.5979 331.5
[M+Na]+ 1099.5798 330.8
[M-H]- 1075.5833 324.0
[M+NH4]+ 1094.6244 328.6
[M+K]+ 1115.5538 312.7
[M+H-H2O]+ 1059.5879 302.2
[M+HCOO]- 1121.5888 328.1
[M+CH3COO]- 1135.6045 329.6
[M+Na-2H]- 1097.5653 350.5
[M]+ 1076.5901 347.4
[M]- 1076.5911 347.4
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.