CID 6430699

7-pentacosene

Structural Information

Molecular Formula

C₂₅H₅₀

SMILES

CCCCCCCCCCCCCCCCC/C=C/CCCCCC

InChI

InChI=1S/C25H50/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-25H2,1-2H3/b15-13+

InChIKey

RORWYUWDGGVNRJ-FYWRMAATSA-N

Compound name

(E)-pentacos-7-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 9
Patents: 350.39127 Da
Monoisotopic Mass: 12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	351.39855	202.8
[M+Na]+	373.38049	202.5
[M-H]-	349.38399	199.5
[M+NH4]+	368.42509	216.3
[M+K]+	389.35443	196.7
[M+H-H2O]+	333.38853	195.0
[M+HCOO]-	395.38947	220.5
[M+CH3COO]-	409.40512	223.0
[M+Na-2H]-	371.36594	199.8
[M]+	350.39072	210.6
[M]-	350.39182	210.6

Literature stripe

literature stripe

Patent stripe

patents stripe