Ns00117499 (C22H18ClF4NO8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)Cl)C2(C3=C(C=C(C=C3)C(F)(F)F)N(C2=O)C4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)F

InChI

InChI=1S/C22H18ClF4NO8/c1-35-13-5-3-9(23)7-11(13)21(24)10-4-2-8(22(25,26)27)6-12(10)28(20(21)34)18-16(31)14(29)15(30)17(36-18)19(32)33/h2-7,14-18,29-31H,1H3,(H,32,33)/t14-,15-,16+,17-,18?,21?/m0/s1

InChIKey

LHGCJCWQABXCEH-DFPMCGAKSA-N

Compound name

(2S,3S,4S,5R)-6-[3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]-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]+	536.073006	213.9
[M+Na]+	558.054948	223.6
[M-H]-	534.058454	215.1
[M+NH4]+	553.099553	220.2
[M+K]+	574.028888	219.5
[M+H-H2O]+	518.062990	205.5
[M+HCOO]-	580.063931	213.7
[M+CH3COO]-	594.079581	239.0
[M+Na-2H]-	556.040396	209.8
[M]+	535.06518142	213.2
[M]-	535.06627858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.073006

213.9

[M+Na]+

558.054948

223.6

[M-H]-

534.058454

215.1

[M+NH4]+

553.099553

220.2

[M+K]+

574.028888

219.5

[M+H-H2O]+

518.062990

205.5

[M+HCOO]-

580.063931

213.7

[M+CH3COO]-

594.079581

239.0

[M+Na-2H]-

556.040396

209.8

[M]+

535.06518142

213.2

[M]-

535.06627858

213.2

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

Ns00117499

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe