Ns00117708 (C23H22O13)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)OC)O

InChI

InChI=1S/C23H22O13/c1-32-12-4-3-8(5-10(12)24)19-20(33-2)15(26)14-11(25)6-9(7-13(14)35-19)34-23-18(29)16(27)17(28)21(36-23)22(30)31/h3-7,16-18,21,23-25,27-29H,1-2H3,(H,30,31)/t16-,17-,18+,21-,23+/m0/s1

InChIKey

UKBHRTHHHQNBBM-USFRMQJTSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-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]+	507.113326	211.8
[M+Na]+	529.095268	217.6
[M-H]-	505.098774	217.3
[M+NH4]+	524.139873	212.3
[M+K]+	545.069208	220.5
[M+H-H2O]+	489.103310	201.8
[M+HCOO]-	551.104251	219.4
[M+CH3COO]-	565.119901	238.5
[M+Na-2H]-	527.080716	209.9
[M]+	506.10550142	217.9
[M]-	506.10659858	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.113326

211.8

[M+Na]+

529.095268

217.6

[M-H]-

505.098774

217.3

[M+NH4]+

524.139873

212.3

[M+K]+

545.069208

220.5

[M+H-H2O]+

489.103310

201.8

[M+HCOO]-

551.104251

219.4

[M+CH3COO]-

565.119901

238.5

[M+Na-2H]-

527.080716

209.9

[M]+

506.10550142

217.9

[M]-

506.10659858

217.9

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

Ns00117708

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe