Chembl3526790 (C21H28O9)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C21H28O9/c1-9-6-11-7-21(3,18(26)13(11)10(2)12(9)4-5-22)8-29-20-16(25)14(23)15(24)17(30-20)19(27)28/h6,14-17,20,22-25H,4-5,7-8H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,20+,21-/m0/s1

InChIKey

QSHDVHAOMMBPQB-OBEJHBQOSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S)-5-(2-hydroxyethyl)-2,4,6-trimethyl-3-oxo-1H-inden-2-yl]methoxy]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]+	425.180616	195.2
[M+Na]+	447.162558	201.3
[M-H]-	423.166064	197.2
[M+NH4]+	442.207163	205.9
[M+K]+	463.136498	199.6
[M+H-H2O]+	407.170600	190.9
[M+HCOO]-	469.171541	203.8
[M+CH3COO]-	483.187191	222.2
[M+Na-2H]-	445.148006	191.3
[M]+	424.17279142	197.6
[M]-	424.17388858	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.180616

195.2

[M+Na]+

447.162558

201.3

[M-H]-

423.166064

197.2

[M+NH4]+

442.207163

205.9

[M+K]+

463.136498

199.6

[M+H-H2O]+

407.170600

190.9

[M+HCOO]-

469.171541

203.8

[M+CH3COO]-

483.187191

222.2

[M+Na-2H]-

445.148006

191.3

[M]+

424.17279142

197.6

[M]-

424.17388858

197.6

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

Chembl3526790

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe