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 245.2
[M+Na]+ 710.14402 250.4
[M+NH4]+ 705.18862 250.0
[M+K]+ 726.11796 247.6
[M-H]- 686.14752 243.9
[M+Na-2H]- 708.12947 269.3
[M]+ 687.15425 248.2
[M]- 687.15535 248.2
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.