CID 181572

Tritriacontanoic acid

Structural Information

Molecular Formula
C33H66O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C33H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35/h2-32H2,1H3,(H,34,35)
InChIKey
HQRWEDFDJHDPJC-UHFFFAOYSA-N
Compound name
tritriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

774
References

2022
Patents

494.5063 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.51358 242.7
[M+Na]+ 517.49552 247.5
[M-H]- 493.49902 223.6
[M+NH4]+ 512.54012 238.8
[M+K]+ 533.46946 247.6
[M+H-H2O]+ 477.50356 234.4
[M+HCOO]- 539.50450 249.1
[M+CH3COO]- 553.52015 248.2
[M+Na-2H]- 515.48097 235.0
[M]+ 494.50575 242.4
[M]- 494.50685 242.4
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