CID 171118589

(3r)-13,18-dimethylnonadec-(4e)-en-1-yn-3-ol

Structural Information

Molecular Formula
C21H38O
SMILES
CC(C)CCCCC(C)CCCCCCC/C=C/[C@H](C#C)O
InChI
InChI=1S/C21H38O/c1-5-21(22)18-12-10-8-6-7-9-11-16-20(4)17-14-13-15-19(2)3/h1,12,18-22H,6-11,13-17H2,2-4H3/b18-12+/t20?,21-/m0/s1
InChIKey
AKKGUIWDSDAXJD-KKEJVTCCSA-N
Compound name
(E,3R)-13,18-dimethylnonadec-4-en-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.29227 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.29955 180.7
[M+Na]+ 329.28149 184.3
[M-H]- 305.28499 177.2
[M+NH4]+ 324.32609 193.6
[M+K]+ 345.25543 179.4
[M+H-H2O]+ 289.28953 168.6
[M+HCOO]- 351.29047 191.1
[M+CH3COO]- 365.30612 215.8
[M+Na-2H]- 327.26694 176.1
[M]+ 306.29172 178.4
[M]- 306.29282 178.4
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

No patent data available for this compound.