CID 5282596

Hexatriacontanoic acid

Structural Information

Molecular Formula
C36H72O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C36H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2-35H2,1H3,(H,37,38)
InChIKey
LRKATBAZQAWAGV-UHFFFAOYSA-N
Compound name
hexatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2188
Patents

536.5532 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.56048 253.2
[M+Na]+ 559.54242 257.4
[M-H]- 535.54592 232.9
[M+NH4]+ 554.58702 249.2
[M+K]+ 575.51636 258.8
[M+H-H2O]+ 519.55046 251.4
[M+HCOO]- 581.55140 258.4
[M+CH3COO]- 595.56705 256.7
[M+Na-2H]- 557.52787 235.9
[M]+ 536.55265 252.6
[M]- 536.55375 252.6
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