CID 504802

Benzyl n-[(5s)-6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxo-5-[(2,4,6-trihydroxybenzoyl)amino]hexyl]carbamate

Structural Information

Molecular Formula
C29H33N3O9
SMILES
C1=CC=C(C=C1)COC(=O)NCCCC[C@@H](C(=O)NCCC2=CC(=C(C=C2)O)O)NC(=O)C3=C(C=C(C=C3O)O)O
InChI
InChI=1S/C29H33N3O9/c33-20-15-24(36)26(25(37)16-20)28(39)32-21(27(38)30-13-11-18-9-10-22(34)23(35)14-18)8-4-5-12-31-29(40)41-17-19-6-2-1-3-7-19/h1-3,6-7,9-10,14-16,21,33-37H,4-5,8,11-13,17H2,(H,30,38)(H,31,40)(H,32,39)/t21-/m0/s1
InChIKey
OMDWESKUUMDBBU-NRFANRHFSA-N
Compound name
benzyl N-[(5S)-6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxo-5-[(2,4,6-trihydroxybenzoyl)amino]hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.2217 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.22898 230.4
[M+Na]+ 590.21092 228.5
[M-H]- 566.21442 232.5
[M+NH4]+ 585.25552 228.8
[M+K]+ 606.18486 227.0
[M+H-H2O]+ 550.21896 219.1
[M+HCOO]- 612.21990 244.3
[M+CH3COO]- 626.23555 253.6
[M+Na-2H]- 588.19637 226.2
[M]+ 567.22115 230.5
[M]- 567.22225 230.5
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.