PubChemLite - Ts-022 (C20H31ClO4S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@@H](C#C[C@H]2[C@@H](C[C@H]([C@@H]2CCCCSCC(=O)O)Cl)O)O

InChI

InChI=1S/C20H31ClO4S/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25/h14-19,22-23H,1-8,11-13H2,(H,24,25)/t15-,16-,17-,18-,19-/m1/s1

InChIKey

KNSJUEPORNIWQC-FVVUREQNSA-N

Compound name

2-[4-[(1R,2S,3R,5R)-5-chloro-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-3-hydroxycyclopentyl]butylsulfanyl]acetic 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]+	403.17043	198.3
[M+Na]+	425.15237	203.3
[M-H]-	401.15587	198.6
[M+NH4]+	420.19697	209.3
[M+K]+	441.12631	194.9
[M+H-H2O]+	385.16041	188.1
[M+HCOO]-	447.16135	196.1
[M+CH3COO]-	461.17700	216.2
[M+Na-2H]-	423.13782	189.0
[M]+	402.16260	191.7
[M]-	402.16370	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17043

198.3

[M+Na]+

425.15237

203.3

[M-H]-

401.15587

198.6

[M+NH4]+

420.19697

209.3

[M+K]+

441.12631

194.9

[M+H-H2O]+

385.16041

188.1

[M+HCOO]-

447.16135

196.1

[M+CH3COO]-

461.17700

216.2

[M+Na-2H]-

423.13782

189.0

[M]+

402.16260

191.7

[M]-

402.16370

191.7

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

Ts-022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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