CID 5363265

Nomate pbw

Structural Information

Molecular Formula
C18H32O2
SMILES
CCCC/C=C\CC/C=C\CCCCCCOC(=O)C
InChI
InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,10-11H,3-5,8-9,12-17H2,1-2H3/b7-6-,11-10-
InChIKey
BXJHOKLLMOYSRQ-QOXWLJPHSA-N
Compound name
[(7Z,11Z)-hexadeca-7,11-dienyl] acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

5209
Patents

280.24023 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.247506 176.1
[M+Na]+ 303.229448 179.2
[M-H]- 279.232954 174.4
[M+NH4]+ 298.274053 192.3
[M+K]+ 319.203388 175.5
[M+H-H2O]+ 263.237490 169.6
[M+HCOO]- 325.238431 196.1
[M+CH3COO]- 339.254081 203.5
[M+Na-2H]- 301.214896 175.6
[M]+ 280.23968142 181.9
[M]- 280.24077858 181.9
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