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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.