CID 44558923

Anabaenopeptin t

Structural Information

Molecular Formula
C45H67N7O10
SMILES
CC[C@H](C)[C@H]1C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O)C(C)C)NC(=O)N[C@@H]([C@@H](C)CC)C(=O)O
InChI
InChI=1S/C45H67N7O10/c1-8-27(5)37-41(57)46-25-11-10-12-33(48-45(62)51-38(44(60)61)28(6)9-2)39(55)49-36(26(3)4)42(58)47-34(23-17-29-13-19-31(53)20-14-29)43(59)52(7)35(40(56)50-37)24-18-30-15-21-32(54)22-16-30/h13-16,19-22,26-28,33-38,53-54H,8-12,17-18,23-25H2,1-7H3,(H,46,57)(H,47,58)(H,49,55)(H,50,56)(H,60,61)(H2,48,51,62)/t27-,28-,33+,34-,35-,36-,37-,38-/m0/s1
InChIKey
VYPFYBBXIZBMND-KUIUNYDASA-N
Compound name
(2S,3S)-2-[[(3S,6S,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

865.49493 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.50221 295.5
[M+Na]+ 888.48415 298.3
[M-H]- 864.48765 288.2
[M+NH4]+ 883.52875 293.4
[M+K]+ 904.45809 275.7
[M+H-H2O]+ 848.49219 263.3
[M+HCOO]- 910.49313 293.8
[M+CH3COO]- 924.50878 296.3
[M+Na-2H]- 886.46960 308.0
[M]+ 865.49438 312.0
[M]- 865.49548 312.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.