CID 171990443

Anabaenopeptin kvj841

Structural Information

Molecular Formula
C45H59N7O9
SMILES
CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)CCC3=CC=CC=C3)C)CCC4=CC=CC=C4
InChI
InChI=1S/C45H59N7O9/c1-4-29(2)39-42(57)48-36(25-21-31-15-9-6-10-16-31)43(58)52(3)28-38(54)47-35(24-20-30-13-7-5-8-14-30)40(55)46-26-12-11-17-34(41(56)51-39)49-45(61)50-37(44(59)60)27-32-18-22-33(53)23-19-32/h5-10,13-16,18-19,22-23,29,34-37,39,53H,4,11-12,17,20-21,24-28H2,1-3H3,(H,46,55)(H,47,54)(H,48,57)(H,51,56)(H,59,60)(H2,49,50,61)/t29-,34-,35+,36+,37+,39+/m1/s1
InChIKey
UTUBKHJOXGRVTK-FVGXMBITSA-N
Compound name
(2S)-2-[[(3S,9S,12S,15R)-12-[(2R)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-3,9-bis(2-phenylethyl)-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

841.43744 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.44472 286.1
[M+Na]+ 864.42666 290.5
[M-H]- 840.43016 278.0
[M+NH4]+ 859.47126 284.4
[M+K]+ 880.40060 268.4
[M+H-H2O]+ 824.43470 252.9
[M+HCOO]- 886.43564 285.0
[M+CH3COO]- 900.45129 287.7
[M+Na-2H]- 862.41211 296.2
[M]+ 841.43689 303.7
[M]- 841.43799 303.7
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.