CID 146684910

Anabaenopeptin sa3

Structural Information

Molecular Formula
C42H62N8O9
SMILES
CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@@H](CCCCN)C(=O)O)CC2=CC=CC=C2)C)C)CCC3=CC=C(C=C3)O
InChI
InChI=1S/C42H62N8O9/c1-5-26(2)35-39(55)45-32(22-19-28-17-20-30(51)21-18-28)40(56)50(4)27(3)36(52)46-34(25-29-13-7-6-8-14-29)37(53)44-24-12-10-15-31(38(54)49-35)47-42(59)48-33(41(57)58)16-9-11-23-43/h6-8,13-14,17-18,20-21,26-27,31-35,51H,5,9-12,15-16,19,22-25,43H2,1-4H3,(H,44,53)(H,45,55)(H,46,52)(H,49,54)(H,57,58)(H2,47,48,59)/t26-,27-,31+,32-,33-,34-,35+/m0/s1
InChIKey
VXDTUDXDNVURTN-RXEGNQFLSA-N
Compound name
(2S)-6-amino-2-[[(3S,6S,9S,12R,15R)-3-benzyl-12-[(2S)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.464 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.47128 288.6
[M+Na]+ 845.45322 291.2
[M-H]- 821.45672 279.1
[M+NH4]+ 840.49782 286.0
[M+K]+ 861.42716 271.0
[M+H-H2O]+ 805.46126 256.4
[M+HCOO]- 867.46220 286.5
[M+CH3COO]- 881.47785 289.1
[M+Na-2H]- 843.43867 300.4
[M]+ 822.46345 302.7
[M]- 822.46455 302.7
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.