Chembl3544662 (C24H23NO10)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=C(N=C(O2)CCC(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O

InChI

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

InChIKey

GQCBWWAUYHUJOD-UGQOMJHJSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[4-(4-hydroxyphenyl)-5-phenyl-1,3-oxazol-2-yl]propanoyloxy]oxane-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	209.2
[M+Na]+	508.121418	212.5
[M-H]-	484.124924	216.2
[M+NH4]+	503.166023	209.8
[M+K]+	524.095358	212.2
[M+H-H2O]+	468.129460	199.9
[M+HCOO]-	530.130401	218.3
[M+CH3COO]-	544.146051	229.4
[M+Na-2H]-	506.106866	204.7
[M]+	485.13165142	210.4
[M]-	485.13274858	210.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.139476

209.2

[M+Na]+

508.121418

212.5

[M-H]-

484.124924

216.2

[M+NH4]+

503.166023

209.8

[M+K]+

524.095358

212.2

[M+H-H2O]+

468.129460

199.9

[M+HCOO]-

530.130401

218.3

[M+CH3COO]-

544.146051

229.4

[M+Na-2H]-

506.106866

204.7

[M]+

485.13165142

210.4

[M]-

485.13274858

210.4

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

Chembl3544662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe