PubChemLite - Ns00117351 (C21H22ClNO9)

Structural Information

Molecular Formula

SMILES

CC1=C(N(C(=C1)CC(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C)C(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C21H22ClNO9/c1-9-7-12(23(2)14(9)15(25)10-3-5-11(22)6-4-10)8-13(24)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h3-7,16-19,21,26-28H,8H2,1-2H3,(H,29,30)/t16-,17-,18+,19-,21?/m0/s1

InChIKey

FNGKIZYZSHHXJZ-DAZJWRSOSA-N

Compound name

(2S,3S,4S,5R)-6-[2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetyl]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]+	468.10558	200.8
[M+Na]+	490.08752	206.8
[M-H]-	466.09102	205.9
[M+NH4]+	485.13212	206.4
[M+K]+	506.06146	204.8
[M+H-H2O]+	450.09556	194.6
[M+HCOO]-	512.09650	207.1
[M+CH3COO]-	526.11215	228.0
[M+Na-2H]-	488.07297	193.7
[M]+	467.09775	205.0
[M]-	467.09885	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.10558

200.8

[M+Na]+

490.08752

206.8

[M-H]-

466.09102

205.9

[M+NH4]+

485.13212

206.4

[M+K]+

506.06146

204.8

[M+H-H2O]+

450.09556

194.6

[M+HCOO]-

512.09650

207.1

[M+CH3COO]-

526.11215

228.0

[M+Na-2H]-

488.07297

193.7

[M]+

467.09775

205.0

[M]-

467.09885

205.0

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

Ns00117351

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe