CID 73603912

Aeruginosin da642b

Structural Information

Molecular Formula
C32H43ClN6O6
SMILES
C1C[C@H](C[C@H]2[C@@H]1C[C@H](N2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CC(=C(C=C4)O)Cl)O)C(=O)NCCCCN=C(N)N)O
InChI
InChI=1S/C32H43ClN6O6/c33-23-14-20(8-11-27(23)41)16-28(42)30(44)38-24(15-19-6-2-1-3-7-19)31(45)39-25-18-22(40)10-9-21(25)17-26(39)29(43)36-12-4-5-13-37-32(34)35/h1-3,6-8,11,14,21-22,24-26,28,40-42H,4-5,9-10,12-13,15-18H2,(H,36,43)(H,38,44)(H4,34,35,37)/t21-,22+,24-,25-,26-,28+/m0/s1
InChIKey
LNFDGLKYPWLQGX-UFIMWVCZSA-N
Compound name
(2S,3aS,6R,7aS)-1-[(2S)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-phenylpropanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.2933 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.30058 245.0
[M+Na]+ 665.28252 240.0
[M-H]- 641.28602 248.5
[M+NH4]+ 660.32712 243.8
[M+K]+ 681.25646 237.8
[M+H-H2O]+ 625.29056 236.3
[M+HCOO]- 687.29150 250.8
[M+CH3COO]- 701.30715 277.3
[M+Na-2H]- 663.26797 258.9
[M]+ 642.29275 240.5
[M]- 642.29385 240.5
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.