CID 116652

16,18-pentatriacontanedione

Structural Information

Molecular Formula
C35H68O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-35(37)33-34(36)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-33H2,1-2H3
InChIKey
WCIZYPZCFNITGM-UHFFFAOYSA-N
Compound name
pentatriacontane-16,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

520.5219 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.52918 246.6
[M+Na]+ 543.51112 253.2
[M-H]- 519.51462 229.4
[M+NH4]+ 538.55572 246.9
[M+K]+ 559.48506 254.3
[M+H-H2O]+ 503.51916 246.9
[M+HCOO]- 565.52010 252.5
[M+CH3COO]- 579.53575 256.4
[M+Na-2H]- 541.49657 231.9
[M]+ 520.52135 247.5
[M]- 520.52245 247.5
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