CID 146684915

Anabaenopeptin sa8

Structural Information

Molecular Formula
C45H66N8O9
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]([C@H](C)CC)C(=O)O)CC2=CC=CC=C2)CC(=O)N)C)CCCCC3=CC=CC=C3
InChI
InChI=1S/C45H66N8O9/c1-6-28(3)37-42(58)48-33(24-15-14-20-30-18-10-8-11-19-30)43(59)53(5)35(27-36(46)54)41(57)49-34(26-31-21-12-9-13-22-31)39(55)47-25-17-16-23-32(40(56)51-37)50-45(62)52-38(44(60)61)29(4)7-2/h8-13,18-19,21-22,28-29,32-35,37-38H,6-7,14-17,20,23-27H2,1-5H3,(H2,46,54)(H,47,55)(H,48,58)(H,49,57)(H,51,56)(H,60,61)(H2,50,52,62)/t28-,29+,32+,33-,34-,35-,37+,38-/m0/s1
InChIKey
JLWBGMDBXPZRMZ-USASGOJWSA-N
Compound name
(2S,3R)-2-[[(3S,6S,9S,12R,15R)-6-(2-amino-2-oxoethyl)-3-benzyl-12-[(2S)-butan-2-yl]-7-methyl-2,5,8,11,14-pentaoxo-9-(4-phenylbutyl)-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

862.4953 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.50258 297.4
[M+Na]+ 885.48452 299.6
[M-H]- 861.48802 289.7
[M+NH4]+ 880.52912 295.2
[M+K]+ 901.45846 278.3
[M+H-H2O]+ 845.49256 264.3
[M+HCOO]- 907.49350 295.5
[M+CH3COO]- 921.50915 297.9
[M+Na-2H]- 883.46997 310.5
[M]+ 862.49475 315.5
[M]- 862.49585 315.5
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.