CID 171990312

Aeruginosin 686a

Structural Information

Molecular Formula
C33H43ClN6O8
SMILES
C1C[C@H](C(N(C1)C(=N)N)O)NC(=O)C2C[C@@H]3CCC(C[C@@H]3N2C(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC(=C(C=C5)O)Cl)O)O
InChI
InChI=1S/C33H43ClN6O8/c34-22-12-18(5-10-27(22)43)14-28(44)30(46)38-24(13-17-3-7-20(41)8-4-17)32(48)40-25-16-21(42)9-6-19(25)15-26(40)29(45)37-23-2-1-11-39(31(23)47)33(35)36/h3-5,7-8,10,12,19,21,23-26,28,31,41-44,47H,1-2,6,9,11,13-16H2,(H3,35,36)(H,37,45)(H,38,46)/t19-,21?,23+,24+,25-,26?,28+,31?/m0/s1
InChIKey
IDFQJWJTZFQKNA-QSXHLTGFSA-N
Compound name
(3aS,7aS)-N-[(3R)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-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

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.29038 232.4
[M+Na]+ 709.27232 235.2
[M-H]- 685.27582 229.7
[M+NH4]+ 704.31692 234.1
[M+K]+ 725.24626 233.5
[M+H-H2O]+ 669.28036 212.0
[M+HCOO]- 731.28130 235.7
[M+CH3COO]- 745.29695 239.5
[M+Na-2H]- 707.25777 256.9
[M]+ 686.28255 257.2
[M]- 686.28365 257.2
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.