PubChemLite - Nsc700502 (C27H32O2S)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C1(C)CC3=CC(=O)C(=CC3=O)SC4=CC=CC=C4)CCC=C2C)C

InChI

InChI=1S/C27H32O2S/c1-18-9-8-12-25-26(18,3)14-13-19(2)27(25,4)17-20-15-23(29)24(16-22(20)28)30-21-10-6-5-7-11-21/h5-7,9-11,15-16,19,25H,8,12-14,17H2,1-4H3

InChIKey

NTWJQJYCHGTDBQ-UHFFFAOYSA-N

Compound name

2-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione

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]+	421.21958	201.0
[M+Na]+	443.20152	207.2
[M-H]-	419.20502	210.1
[M+NH4]+	438.24612	216.6
[M+K]+	459.17546	200.8
[M+H-H2O]+	403.20956	191.7
[M+HCOO]-	465.21050	210.5
[M+CH3COO]-	479.22615	209.4
[M+Na-2H]-	441.18697	199.4
[M]+	420.21175	200.3
[M]-	420.21285	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.21958

201.0

[M+Na]+

443.20152

207.2

[M-H]-

419.20502

210.1

[M+NH4]+

438.24612

216.6

[M+K]+

459.17546

200.8

[M+H-H2O]+

403.20956

191.7

[M+HCOO]-

465.21050

210.5

[M+CH3COO]-

479.22615

209.4

[M+Na-2H]-

441.18697

199.4

[M]+

420.21175

200.3

[M]-

420.21285

200.3

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

Nsc700502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe