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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.