CID 112081

4-heptadecylidene-3-hexadecyloxetan-2-one

Structural Information

Molecular Formula
C36H68O2
SMILES
CCCCCCCCCCCCCCCCC=C1C(C(=O)O1)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34(36(37)38-35)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKey
NGDLSKPZMOTRTR-UHFFFAOYSA-N
Compound name
4-heptadecylidene-3-hexadecyloxetan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

532.5219 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.52918 251.6
[M+Na]+ 555.51112 246.9
[M-H]- 531.51462 250.4
[M+NH4]+ 550.55572 244.3
[M+K]+ 571.48506 242.8
[M+H-H2O]+ 515.51916 236.6
[M+HCOO]- 577.52010 263.1
[M+CH3COO]- 591.53575 258.8
[M+Na-2H]- 553.49657 242.1
[M]+ 532.52135 271.6
[M]- 532.52245 271.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe