CID 132425

Rp-66153

Structural Information

Molecular Formula
C22H30O2S
SMILES
CC(C)(CCCCCC1=C(C=CS1)CCCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C22H30O2S/c1-22(2,21(23)24)16-8-4-7-14-20-19(15-17-25-20)13-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,15,17H,4,7-9,12-14,16H2,1-2H3,(H,23,24)
InChIKey
QMXLXSYXJOJQSN-UHFFFAOYSA-N
Compound name
2,2-dimethyl-7-[3-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

358.19666 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.20394 192.0
[M+Na]+ 381.18588 196.1
[M-H]- 357.18938 196.4
[M+NH4]+ 376.23048 206.4
[M+K]+ 397.15982 190.4
[M+H-H2O]+ 341.19392 184.8
[M+HCOO]- 403.19486 206.0
[M+CH3COO]- 417.21051 212.3
[M+Na-2H]- 379.17133 189.1
[M]+ 358.19611 196.6
[M]- 358.19721 196.6
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