CID 70687366

Aeruginosin gh553

Structural Information

Molecular Formula
C29H35N3O8
SMILES
CC(=O)O[C@@H]1CC[C@@H]2C[C@@H](N([C@@H]2C1)C(=O)[C@@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)O)C(=O)N
InChI
InChI=1S/C29H35N3O8/c1-16(33)40-22-11-6-19-14-25(27(30)37)32(24(19)15-22)29(39)23(12-17-2-7-20(34)8-3-17)31-28(38)26(36)13-18-4-9-21(35)10-5-18/h2-5,7-10,19,22-26,34-36H,6,11-15H2,1H3,(H2,30,37)(H,31,38)/t19-,22-,23-,24-,25-,26+/m1/s1
InChIKey
BUDABURPHLLGEK-MKDQKPEESA-N
Compound name
[(2R,3aR,6R,7aR)-2-carbamoyl-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

553.24243 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.24971 225.5
[M+Na]+ 576.23165 222.3
[M-H]- 552.23515 228.6
[M+NH4]+ 571.27625 226.8
[M+K]+ 592.20559 221.5
[M+H-H2O]+ 536.23969 216.8
[M+HCOO]- 598.24063 232.3
[M+CH3COO]- 612.25628 253.0
[M+Na-2H]- 574.21710 216.3
[M]+ 553.24188 220.7
[M]- 553.24298 220.7
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.