CID 171990294

Aeruginosin 686b

Structural Information

Molecular Formula
C33H43ClN6O8
SMILES
C1CC(C[C@H]2[C@@H]1CC(N2C(=O)[C@@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H](CC4=CC(=C(C=C4)O)Cl)O)C(=O)N[C@H](CCCN=C(N)N)C=O)O
InChI
InChI=1S/C33H43ClN6O8/c34-24-12-19(5-10-28(24)44)14-29(45)31(47)39-25(13-18-3-7-22(42)8-4-18)32(48)40-26-16-23(43)9-6-20(26)15-27(40)30(46)38-21(17-41)2-1-11-37-33(35)36/h3-5,7-8,10,12,17,20-21,23,25-27,29,42-45H,1-2,6,9,11,13-16H2,(H,38,46)(H,39,47)(H4,35,36,37)/t20-,21+,23?,25+,26-,27?,29+/m0/s1
InChIKey
GXWXPFUCIFBQRE-CALYDFEBSA-N
Compound name
(3aS,7aS)-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2R)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-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

686.2831 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.29038 236.6
[M+Na]+ 709.27232 239.3
[M-H]- 685.27582 236.3
[M+NH4]+ 704.31692 239.2
[M+K]+ 725.24626 238.4
[M+H-H2O]+ 669.28036 216.7
[M+HCOO]- 731.28130 240.6
[M+CH3COO]- 745.29695 285.3
[M+Na-2H]- 707.25777 264.9
[M]+ 686.28255 265.9
[M]- 686.28365 265.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.