CID 155801667

Anabaenopeptin e

Structural Information

Molecular Formula
C42H62N10O9
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N1C)CCC2=CC(=C(C=C2)O)C)C(C)C)NC(=O)N[C@H](CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C42H62N10O9/c1-24(2)34-38(57)47-30(18-16-28-17-19-33(53)25(3)22-28)39(58)52(5)26(4)35(54)48-32(23-27-12-7-6-8-13-27)36(55)45-20-10-9-14-29(37(56)51-34)49-42(61)50-31(40(59)60)15-11-21-46-41(43)44/h6-8,12-13,17,19,22,24,26,29-32,34,53H,9-11,14-16,18,20-21,23H2,1-5H3,(H,45,55)(H,47,57)(H,48,54)(H,51,56)(H,59,60)(H4,43,44,46)(H2,49,50,61)/t26-,29+,30?,31+,32-,34-/m0/s1
InChIKey
BSKBLBJGHGFEGG-KVBLEGFGSA-N
Compound name
(2R)-2-[[(3S,6S,12S,15R)-3-benzyl-9-[2-(4-hydroxy-3-methylphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

850.47015 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.47743 295.1
[M+Na]+ 873.45937 296.6
[M-H]- 849.46287 286.6
[M+NH4]+ 868.50397 292.7
[M+K]+ 889.43331 278.7
[M+H-H2O]+ 833.46741 262.8
[M+HCOO]- 895.46835 292.9
[M+CH3COO]- 909.48400 295.3
[M+Na-2H]- 871.44482 311.7
[M]+ 850.46960 312.8
[M]- 850.47070 312.8
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.