CID 90658786

N-(2,3-dihydroxybenzoyl)-l-serine trimer

Structural Information

Molecular Formula
C30H29N3O16
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)O)O)NC(=O)C3=C(C(=CC=C3)O)O
InChI
InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/t16-,17-,18-/m0/s1
InChIKey
NTWRWGRCGVKQNS-BZSNNMDCSA-N
Compound name
(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-[(2S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoyl]oxypropanoyl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

687.1548 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.16208 242.8
[M+Na]+ 710.14402 244.1
[M-H]- 686.14752 246.2
[M+NH4]+ 705.18862 245.3
[M+K]+ 726.11796 237.7
[M+H-H2O]+ 670.15206 223.0
[M+HCOO]- 732.15300 246.8
[M+CH3COO]- 746.16865 250.4
[M+Na-2H]- 708.12947 271.9
[M]+ 687.15425 269.0
[M]- 687.15535 269.0
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.