CID 76317192

Aeruginosin da495a

Structural Information

Molecular Formula
C27H33N3O6
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)O)C(=O)N)O
InChI
InChI=1S/C27H33N3O6/c28-25(34)23-14-18-8-11-20(32)15-22(18)30(23)27(36)21(12-16-4-2-1-3-5-16)29-26(35)24(33)13-17-6-9-19(31)10-7-17/h1-7,9-10,18,20-24,31-33H,8,11-15H2,(H2,28,34)(H,29,35)/t18-,20-,21+,22-,23-,24+/m0/s1
InChIKey
NGUWJJZEICUAEZ-YKWUAUMOSA-N
Compound name
(2S,3aS,6S,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-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

495.23694 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.24422 214.3
[M+Na]+ 518.22616 211.9
[M-H]- 494.22966 217.3
[M+NH4]+ 513.27076 218.1
[M+K]+ 534.20010 209.0
[M+H-H2O]+ 478.23420 205.4
[M+HCOO]- 540.23514 222.4
[M+CH3COO]- 554.25079 241.2
[M+Na-2H]- 516.21161 206.8
[M]+ 495.23639 206.9
[M]- 495.23749 206.9
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.