CID 171990322

Anabaenopeptin 828

Structural Information

Molecular Formula
C44H57N7O9
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CCC2=CC=CC=C2)C(C)C)NC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)CC4=CC=CC=C4
InChI
InChI=1S/C44H57N7O9/c1-27(2)37-41(56)46-34(23-20-29-13-7-5-8-14-29)42(57)51(4)28(3)38(53)47-35(25-30-15-9-6-10-16-30)39(54)45-24-12-11-17-33(40(55)50-37)48-44(60)49-36(43(58)59)26-31-18-21-32(52)22-19-31/h5-10,13-16,18-19,21-22,27-28,33-37,52H,11-12,17,20,23-26H2,1-4H3,(H,45,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H2,48,49,60)/t28-,33+,34-,35-,36-,37-/m0/s1
InChIKey
IVELZWYRKZARDY-DGILKIICSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.42175 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.42903 284.3
[M+Na]+ 850.41097 288.9
[M-H]- 826.41447 276.5
[M+NH4]+ 845.45557 282.8
[M+K]+ 866.38491 266.6
[M+H-H2O]+ 810.41901 251.5
[M+HCOO]- 872.41995 283.4
[M+CH3COO]- 886.43560 286.1
[M+Na-2H]- 848.39642 294.8
[M]+ 827.42120 302.3
[M]- 827.42230 302.3
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.