CID 75035

Heptatriacontan-19-one

Structural Information

Molecular Formula
C37H74O
SMILES
CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C37H74O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(38)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKey
KCNOEZOXGYXXQU-UHFFFAOYSA-N
Compound name
heptatriacontan-19-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4344
Patents

534.574 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.58128 255.5
[M+Na]+ 557.56322 261.1
[M-H]- 533.56672 234.5
[M+NH4]+ 552.60782 253.0
[M+K]+ 573.53716 262.9
[M+H-H2O]+ 517.57126 254.6
[M+HCOO]- 579.57220 261.9
[M+CH3COO]- 593.58785 260.5
[M+Na-2H]- 555.54867 239.0
[M]+ 534.57345 256.3
[M]- 534.57455 256.3
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