CID 146683628

Aeruginosin lh650a

Structural Information

Molecular Formula
C31H47ClN6O7
SMILES
CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)N[C@H]3CCCN([C@@H]3OC)C(=N)N)O)NC(=O)[C@@H](CC4=CC(=C(C=C4)O)Cl)O
InChI
InChI=1S/C31H47ClN6O7/c1-16(2)11-22(36-28(43)26(41)13-17-6-9-25(40)20(32)12-17)29(44)38-23-15-19(39)8-7-18(23)14-24(38)27(42)35-21-5-4-10-37(31(33)34)30(21)45-3/h6,9,12,16,18-19,21-24,26,30,39-41H,4-5,7-8,10-11,13-15H2,1-3H3,(H3,33,34)(H,35,42)(H,36,43)/t18-,19+,21-,22+,23-,24-,26+,30+/m0/s1
InChIKey
KSOHSUTZQAOLGJ-CCPXGQJZSA-N
Compound name
(2S,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-methoxypiperidin-3-yl]-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.31946 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.32674 232.5
[M+Na]+ 673.30868 234.3
[M-H]- 649.31218 229.6
[M+NH4]+ 668.35328 233.8
[M+K]+ 689.28262 231.8
[M+H-H2O]+ 633.31672 212.8
[M+HCOO]- 695.31766 235.4
[M+CH3COO]- 709.33331 278.1
[M+Na-2H]- 671.29413 257.2
[M]+ 650.31891 256.3
[M]- 650.32001 256.3
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.