CID 171118587

(3r)-18-methylnonadec-(4e)-en-1-yn-3-ol

Structural Information

Molecular Formula
C20H36O
SMILES
CC(C)CCCCCCCCCCCC/C=C/[C@H](C#C)O
InChI
InChI=1S/C20H36O/c1-4-20(21)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19(2)3/h1,16,18-21H,5-15,17H2,2-3H3/b18-16+/t20-/m0/s1
InChIKey
ALOQPVASHJUHKX-IETCZJMGSA-N
Compound name
(E,3R)-18-methylnonadec-4-en-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.2766 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.28388 175.6
[M+Na]+ 315.26582 179.8
[M-H]- 291.26932 172.3
[M+NH4]+ 310.31042 189.1
[M+K]+ 331.23976 174.7
[M+H-H2O]+ 275.27386 163.6
[M+HCOO]- 337.27480 187.2
[M+CH3COO]- 351.29045 212.4
[M+Na-2H]- 313.25127 172.7
[M]+ 292.27605 173.6
[M]- 292.27715 173.6
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.