CID 10446

Neophytadiene

Structural Information

Molecular Formula
C20H38
SMILES
CC(C)CCCC(C)CCCC(C)CCCC(=C)C=C
InChI
InChI=1S/C20H38/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,17,19-20H,1,4,8-16H2,2-3,5-6H3
InChIKey
NIDGCIPAMWNKOA-UHFFFAOYSA-N
Compound name
7,11,15-trimethyl-3-methylidenehexadec-1-ene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

742
Patents

278.29736 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.304636 180.5
[M+Na]+ 301.286578 181.8
[M-H]- 277.290084 178.7
[M+NH4]+ 296.331183 196.6
[M+K]+ 317.260518 178.4
[M+H-H2O]+ 261.294620 174.3
[M+HCOO]- 323.295561 196.1
[M+CH3COO]- 337.311211 211.0
[M+Na-2H]- 299.272026 175.2
[M]+ 278.29681142 183.1
[M]- 278.29790858 183.1
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