CID 101921415

13-cycloheptyl-2-hydroxytridecanoic acid

Structural Information

Molecular Formula
C20H38O3
SMILES
C1CCCC(CC1)CCCCCCCCCCCC(C(=O)O)O
InChI
InChI=1S/C20H38O3/c21-19(20(22)23)17-13-7-5-3-1-2-4-6-10-14-18-15-11-8-9-12-16-18/h18-19,21H,1-17H2,(H,22,23)
InChIKey
QMSDXTYLUVLIRZ-UHFFFAOYSA-N
Compound name
13-cycloheptyl-2-hydroxytridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

326.2821 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.28938 180.6
[M+Na]+ 349.27132 177.4
[M-H]- 325.27482 179.5
[M+NH4]+ 344.31592 191.6
[M+K]+ 365.24526 178.5
[M+H-H2O]+ 309.27936 174.1
[M+HCOO]- 371.28030 192.6
[M+CH3COO]- 385.29595 207.4
[M+Na-2H]- 347.25677 176.8
[M]+ 326.28155 175.7
[M]- 326.28265 175.7
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