PubChemLite - Kd3010 (C23H25F3N2O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](N1S(=O)(=O)C2=CC=CC3=C2CC(C3)C(=O)O)C)C4=CC=C(C=C4)OC(F)(F)F

InChI

InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)/t14-,15+,17?

InChIKey

FNUIAXIWDUBUGM-FKEKPDDDSA-N

Compound name

4-[(2S,6R)-2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-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]+	499.15090	214.8
[M+Na]+	521.13284	221.0
[M-H]-	497.13634	217.2
[M+NH4]+	516.17744	221.3
[M+K]+	537.10678	215.6
[M+H-H2O]+	481.14088	204.5
[M+HCOO]-	543.14182	217.3
[M+CH3COO]-	557.15747	235.0
[M+Na-2H]-	519.11829	211.2
[M]+	498.14307	212.8
[M]-	498.14417	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.15090

214.8

[M+Na]+

521.13284

221.0

[M-H]-

497.13634

217.2

[M+NH4]+

516.17744

221.3

[M+K]+

537.10678

215.6

[M+H-H2O]+

481.14088

204.5

[M+HCOO]-

543.14182

217.3

[M+CH3COO]-

557.15747

235.0

[M+Na-2H]-

519.11829

211.2

[M]+

498.14307

212.8

[M]-

498.14417

212.8

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

Kd3010

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe