PubChemLite - 36612-28-9 (C28H32Cl2O4S2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=C(C=C2)C(C(=O)O)SSC(C3=CC(=C(C=C3)C4CCCCC4)Cl)C(=O)O)Cl

InChI

InChI=1S/C28H32Cl2O4S2/c29-23-15-19(11-13-21(23)17-7-3-1-4-8-17)25(27(31)32)35-36-26(28(33)34)20-12-14-22(24(30)16-20)18-9-5-2-6-10-18/h11-18,25-26H,1-10H2,(H,31,32)(H,33,34)

InChIKey

FTTFHBTYNMIQAC-UHFFFAOYSA-N

Compound name

2-[[carboxy-(3-chloro-4-cyclohexylphenyl)methyl]disulfanyl]-2-(3-chloro-4-cyclohexylphenyl)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]+	567.11918	216.8
[M+Na]+	589.10112	215.9
[M-H]-	565.10462	223.0
[M+NH4]+	584.14572	220.7
[M+K]+	605.07506	208.7
[M+H-H2O]+	549.10916	210.9
[M+HCOO]-	611.11010	206.6
[M+CH3COO]-	625.12575	241.9
[M+Na-2H]-	587.08657	208.8
[M]+	566.11135	215.2
[M]-	566.11245	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.11918

216.8

[M+Na]+

589.10112

215.9

[M-H]-

565.10462

223.0

[M+NH4]+

584.14572

220.7

[M+K]+

605.07506

208.7

[M+H-H2O]+

549.10916

210.9

[M+HCOO]-

611.11010

206.6

[M+CH3COO]-

625.12575

241.9

[M+Na-2H]-

587.08657

208.8

[M]+

566.11135

215.2

[M]-

566.11245

215.2

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

36612-28-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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