CID 76317191

Aeruginosin da511

Structural Information

Molecular Formula
C27H33N3O7
SMILES
C1C[C@@H](C[C@H]2[C@@H]1C[C@H](N2C(=O)[C@@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H](CC4=CC=C(C=C4)O)O)C(=O)N)O
InChI
InChI=1S/C27H33N3O7/c28-25(35)23-13-17-5-10-20(33)14-22(17)30(23)27(37)21(11-15-1-6-18(31)7-2-15)29-26(36)24(34)12-16-3-8-19(32)9-4-16/h1-4,6-9,17,20-24,31-34H,5,10-14H2,(H2,28,35)(H,29,36)/t17-,20-,21+,22-,23-,24+/m0/s1
InChIKey
UYAGLGONOYOGBB-QECFBVRUSA-N
Compound name
(2S,3aS,6S,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-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

511.23184 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.23912 216.2
[M+Na]+ 534.22106 214.0
[M-H]- 510.22456 218.4
[M+NH4]+ 529.26566 219.0
[M+K]+ 550.19500 211.6
[M+H-H2O]+ 494.22910 207.9
[M+HCOO]- 556.23004 223.0
[M+CH3COO]- 570.24569 243.4
[M+Na-2H]- 532.20651 208.2
[M]+ 511.23129 209.1
[M]- 511.23239 209.1
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.