CID 168010387

Anabaenopeptin 731

Structural Information

Molecular Formula
C35H53N7O10
SMILES
CC(C)C[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)COC(=O)C)C
InChI
InChI=1S/C35H53N7O10/c1-20(2)16-25-33(48)42(6)18-28(44)37-27(19-52-22(5)43)30(45)36-15-11-10-14-24(31(46)41-29(21(3)4)32(47)38-25)39-35(51)40-26(34(49)50)17-23-12-8-7-9-13-23/h7-9,12-13,20-21,24-27,29H,10-11,14-19H2,1-6H3,(H,36,45)(H,37,44)(H,38,47)(H,41,46)(H,49,50)(H2,39,40,51)/t24-,25+,26+,27+,29+/m1/s1
InChIKey
WRZIZKCPILZQPW-IYYUCAQOSA-N
Compound name
(2S)-2-[[(3S,9S,12S,15R)-3-(acetyloxymethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3854 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.39268 273.4
[M+Na]+ 754.37462 273.9
[M-H]- 730.37812 264.3
[M+NH4]+ 749.41922 270.1
[M+K]+ 770.34856 252.8
[M+H-H2O]+ 714.38266 241.9
[M+HCOO]- 776.38360 271.0
[M+CH3COO]- 790.39925 277.6
[M+Na-2H]- 752.36007 282.8
[M]+ 731.38485 284.4
[M]- 731.38595 284.4
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.