PubChemLite - Schembl14584182 (C21H18Cl2N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C21H18Cl2N2O8/c22-10-6-5-9(12(23)7-10)8-25-13-4-2-1-3-11(13)14(24-25)20(31)33-21-17(28)15(26)16(27)18(32-21)19(29)30/h1-7,15-18,21,26-28H,8H2,(H,29,30)/t15-,16-,17+,18-,21?/m0/s1

InChIKey

NGXCZUKKEQMKRC-KHYATNAISA-N

Compound name

(2S,3S,4S,5R)-6-[1-[(2,4-dichlorophenyl)methyl]indazole-3-carbonyl]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]+	497.05128	203.5
[M+Na]+	519.03322	212.0
[M-H]-	495.03672	208.1
[M+NH4]+	514.07782	208.2
[M+K]+	535.00716	208.2
[M+H-H2O]+	479.04126	196.5
[M+HCOO]-	541.04220	205.2
[M+CH3COO]-	555.05785	229.5
[M+Na-2H]-	517.01867	200.2
[M]+	496.04345	209.7
[M]-	496.04455	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.05128

203.5

[M+Na]+

519.03322

212.0

[M-H]-

495.03672

208.1

[M+NH4]+

514.07782

208.2

[M+K]+

535.00716

208.2

[M+H-H2O]+

479.04126

196.5

[M+HCOO]-

541.04220

205.2

[M+CH3COO]-

555.05785

229.5

[M+Na-2H]-

517.01867

200.2

[M]+

496.04345

209.7

[M]-

496.04455

209.7

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

Schembl14584182

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe