PubChemLite - 152832-30-9 (C21H21NO10)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1NC2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(=O)O

InChI

InChI=1S/C21H21NO10/c1-9-10(18(26)27)6-4-8-12(9)22-13-7-3-2-5-11(13)20(30)32-21-16(25)14(23)15(24)17(31-21)19(28)29/h2-8,14-17,21-25H,1H3,(H,26,27)(H,28,29)/t14-,15-,16+,17-,21-/m0/s1

InChIKey

QTCMFDMVQUHRND-QYRAFCHESA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-(3-carboxy-2-methylanilino)benzoyl]oxy-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]+	448.12383	198.7
[M+Na]+	470.10577	201.5
[M-H]-	446.10927	202.7
[M+NH4]+	465.15037	201.8
[M+K]+	486.07971	201.7
[M+H-H2O]+	430.11381	189.7
[M+HCOO]-	492.11475	209.3
[M+CH3COO]-	506.13040	227.6
[M+Na-2H]-	468.09122	194.7
[M]+	447.11600	197.6
[M]-	447.11710	197.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.12383

198.7

[M+Na]+

470.10577

201.5

[M-H]-

446.10927

202.7

[M+NH4]+

465.15037

201.8

[M+K]+

486.07971

201.7

[M+H-H2O]+

430.11381

189.7

[M+HCOO]-

492.11475

209.3

[M+CH3COO]-

506.13040

227.6

[M+Na-2H]-

468.09122

194.7

[M]+

447.11600

197.6

[M]-

447.11710

197.6

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

152832-30-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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