CID 13608850

3-icosyl-4-henicosylidene-2-oxetanone

Structural Information

Molecular Formula
C44H84O2
SMILES
CCCCCCCCCCCCCCCCCCCC/C=C\1/C(C(=O)O1)CCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C44H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-42(44(45)46-43)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-42H,3-40H2,1-2H3/b43-41-
InChIKey
GMQSKWLTTMNPAH-JPSIUGBBSA-N
Compound name
(4Z)-4-henicosylidene-3-icosyloxetan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

644.64716 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.65444 272.4
[M+Na]+ 667.63638 278.8
[M-H]- 643.63988 252.2
[M+NH4]+ 662.68098 270.7
[M+K]+ 683.61032 281.4
[M+H-H2O]+ 627.64442 273.4
[M+HCOO]- 689.64536 286.8
[M+CH3COO]- 703.66101 280.4
[M+Na-2H]- 665.62183 255.1
[M]+ 644.64661 273.7
[M]- 644.64771 273.7
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