Chembl3544784 (C24H23NO10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(N=C(O2)CCC(=O)O)C3=CC=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C24H23NO10/c26-16(27)11-10-15-25-17(21(34-15)13-4-2-1-3-5-13)12-6-8-14(9-7-12)33-24-20(30)18(28)19(29)22(35-24)23(31)32/h1-9,18-20,22,24,28-30H,10-11H2,(H,26,27)(H,31,32)/t18-,19-,20+,22-,24?/m0/s1

InChIKey

ORDARUCFJJHRLQ-UGQOMJHJSA-N

Compound name

(2S,3S,4S,5R)-6-[4-[2-(2-carboxyethyl)-5-phenyl-1,3-oxazol-4-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	486.139476	208.8
[M+Na]+	508.121418	212.0
[M-H]-	484.124924	215.8
[M+NH4]+	503.166023	209.4
[M+K]+	524.095358	211.8
[M+H-H2O]+	468.129460	199.5
[M+HCOO]-	530.130401	217.9
[M+CH3COO]-	544.146051	230.0
[M+Na-2H]-	506.106866	204.3
[M]+	485.13165142	210.1
[M]-	485.13274858	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.139476

208.8

[M+Na]+

508.121418

212.0

[M-H]-

484.124924

215.8

[M+NH4]+

503.166023

209.4

[M+K]+

524.095358

211.8

[M+H-H2O]+

468.129460

199.5

[M+HCOO]-

530.130401

217.9

[M+CH3COO]-

544.146051

230.0

[M+Na-2H]-

506.106866

204.3

[M]+

485.13165142

210.1

[M]-

485.13274858

210.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl3544784

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe