CID 5779845

Nsc644648

Structural Information

Molecular Formula
C17H28O3
SMILES
C=CCCCCCCCCC/C=C\1/CC(COC1=O)O
InChI
InChI=1S/C17H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(18)14-20-17(15)19/h2,12,16,18H,1,3-11,13-14H2/b15-12-
InChIKey
MMUHBPKOTCFYFO-QINSGFPZSA-N
Compound name
(3Z)-3-dodec-11-enylidene-5-hydroxyoxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.20386 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.21114 171.0
[M+Na]+ 303.19308 174.3
[M-H]- 279.19658 172.0
[M+NH4]+ 298.23768 185.1
[M+K]+ 319.16702 170.8
[M+H-H2O]+ 263.20112 164.4
[M+HCOO]- 325.20206 187.4
[M+CH3COO]- 339.21771 199.3
[M+Na-2H]- 301.17853 171.3
[M]+ 280.20331 171.3
[M]- 280.20441 171.3
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

No patent data available for this compound.