CID 10676592

Anabaenopeptin i

Structural Information

Molecular Formula
C38H61N7O9
SMILES
CC[C@@H](C)[C@@H](C(=O)O)NC(=O)N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CCC2=CC=C(C=C2)O)C)C)CC(C)C
InChI
InChI=1S/C38H61N7O9/c1-9-23(6)31(37(52)53)44-38(54)42-27-12-10-11-19-39-33(48)29(20-21(2)3)41-32(47)24(7)45(8)36(51)28(18-15-25-13-16-26(46)17-14-25)40-35(50)30(22(4)5)43-34(27)49/h13-14,16-17,21-24,27-31,46H,9-12,15,18-20H2,1-8H3,(H,39,48)(H,40,50)(H,41,47)(H,43,49)(H,52,53)(H2,42,44,54)/t23-,24+,27-,28+,29+,30+,31+/m1/s1
InChIKey
WPCJIMNKFPGERC-GHZAOGIZSA-N
Compound name
(2S,3R)-2-[[(3S,6S,9S,12S,15R)-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-3-(2-methylpropyl)-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

0
References

0
Patents

759.45306 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.46034 281.9
[M+Na]+ 782.44228 283.5
[M-H]- 758.44578 273.3
[M+NH4]+ 777.48688 279.1
[M+K]+ 798.41622 261.7
[M+H-H2O]+ 742.45032 250.9
[M+HCOO]- 804.45126 279.9
[M+CH3COO]- 818.46691 285.8
[M+Na-2H]- 780.42773 293.1
[M]+ 759.45251 294.8
[M]- 759.45361 294.8
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.