CID 10472693

Bempedoic acid

Structural Information

Molecular Formula
C19H36O5
SMILES
CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O
InChI
InChI=1S/C19H36O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h15,20H,5-14H2,1-4H3,(H,21,22)(H,23,24)
InChIKey
HYHMLYSLQUKXKP-UHFFFAOYSA-N
Compound name
8-hydroxy-2,2,14,14-tetramethylpentadecanedioic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

267
References

1183
Patents

344.2563 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.26358 188.8
[M+Na]+ 367.24552 189.8
[M-H]- 343.24902 183.2
[M+NH4]+ 362.29012 184.0
[M+K]+ 383.21946 187.6
[M+H-H2O]+ 327.25356 183.8
[M+HCOO]- 389.25450 190.1
[M+CH3COO]- 403.27015 210.0
[M+Na-2H]- 365.23097 186.3
[M]+ 344.25575 192.2
[M]- 344.25685 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