CID 24770514

Cpi-613

Structural Information

Molecular Formula
C22H28O2S2
SMILES
C1=CC=C(C=C1)CSCCC(CCCCC(=O)O)SCC2=CC=CC=C2
InChI
InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)
InChIKey
ZYRLHJIMTROTBO-UHFFFAOYSA-N
Compound name
6,8-bis(benzylsulfanyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

45
References

578
Patents

388.15308 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16036 188.6
[M+Na]+ 411.14230 199.3
[M+NH4]+ 406.18690 196.4
[M+K]+ 427.11624 187.2
[M-H]- 387.14580 192.4
[M+Na-2H]- 409.12775 194.8
[M]+ 388.15253 192.2
[M]- 388.15363 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe