CID 135397972

Monoglucosyl-(2,3-dihydroxybenzoylserine)3

Structural Information

Molecular Formula
C36H39N3O21
SMILES
C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O)NC(=O)C2=C(C(=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C4=C(C(=CC=C4)O)O
InChI
InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1
InChIKey
BVNRZRVHEIZRPP-AEZKMRPASA-N
Compound name
(2S)-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoyl]oxypropanoyl]oxy-2-[[2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

849.2076 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.21488 275.7
[M+Na]+ 872.19682 274.9
[M-H]- 848.20032 279.8
[M+NH4]+ 867.24142 277.5
[M+K]+ 888.17076 271.0
[M+H-H2O]+ 832.20486 258.4
[M+HCOO]- 894.20580 278.1
[M+CH3COO]- 908.22145 281.0
[M+Na-2H]- 870.18227 307.0
[M]+ 849.20705 294.9
[M]- 849.20815 294.9
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.