CID 10652894

Anabaenopeptin j

Structural Information

Molecular Formula
C41H59N7O9
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)CC3=CC=CC=C3
InChI
InChI=1S/C41H59N7O9/c1-7-25(4)34(40(55)56)47-41(57)45-30-15-11-12-22-42-36(51)32(23-28-13-9-8-10-14-28)44-35(50)26(5)48(6)39(54)31(21-18-27-16-19-29(49)20-17-27)43-38(53)33(24(2)3)46-37(30)52/h8-10,13-14,16-17,19-20,24-26,30-34,49H,7,11-12,15,18,21-23H2,1-6H3,(H,42,51)(H,43,53)(H,44,50)(H,46,52)(H,55,56)(H2,45,47,57)/t25-,26+,30-,31+,32+,33+,34+/m1/s1
InChIKey
QRBPBHIXDXCIEN-XNEPBORXSA-N
Compound name
(2S,3R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-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

793.43744 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.44472 283.9
[M+Na]+ 816.42666 286.9
[M-H]- 792.43016 275.6
[M+NH4]+ 811.47126 281.7
[M+K]+ 832.40060 264.8
[M+H-H2O]+ 776.43470 251.8
[M+HCOO]- 838.43564 282.3
[M+CH3COO]- 852.45129 285.1
[M+Na-2H]- 814.41211 294.6
[M]+ 793.43689 299.3
[M]- 793.43799 299.3
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.