CID 5469318

Salirasib

Structural Information

Molecular Formula
C22H30O2S
SMILES
CC(=CCC/C(=C/CC/C(=C/CSC1=CC=CC=C1C(=O)O)/C)/C)C
InChI
InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+
InChIKey
WUILNKCFCLNXOK-CFBAGHHKSA-N
Compound name
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

186
References

1155
Patents

358.19666 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.20394 191.1
[M+Na]+ 381.18588 193.5
[M-H]- 357.18938 191.6
[M+NH4]+ 376.23048 203.5
[M+K]+ 397.15982 187.2
[M+H-H2O]+ 341.19392 183.9
[M+HCOO]- 403.19486 201.6
[M+CH3COO]- 417.21051 214.5
[M+Na-2H]- 379.17133 184.0
[M]+ 358.19611 193.7
[M]- 358.19721 193.7
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