PubChemLite - Beta-heptaprene (C35H56)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=C)C=C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C35H56/c1-10-30(4)18-12-20-32(6)22-14-24-34(8)26-16-28-35(9)27-15-25-33(7)23-13-21-31(5)19-11-17-29(2)3/h10,17,20-21,24-25,28H,1,4,11-16,18-19,22-23,26-27H2,2-3,5-9H3/b31-21+,32-20+,33-25+,34-24+,35-28+

InChIKey

YNWDINKHLIWBQT-YDTSVZKTSA-N

Compound name

(6E,10E,14E,18E,22E)-7,11,15,19,23,27-hexamethyl-3-methylideneoctacosa-1,6,10,14,18,22,26-heptaene

Related CIDs

2D Structure

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]+	477.44548	225.2
[M+Na]+	499.42742	239.0
[M-H]-	475.43092	219.5
[M+NH4]+	494.47202	234.2
[M+K]+	515.40136	240.2
[M+H-H2O]+	459.43546	228.6
[M+HCOO]-	521.43640	224.6
[M+CH3COO]-	535.45205	248.1
[M+Na-2H]-	497.41287	218.1
[M]+	476.43765	225.6
[M]-	476.43875	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.44548

225.2

[M+Na]+

499.42742

239.0

[M-H]-

475.43092

219.5

[M+NH4]+

494.47202

234.2

[M+K]+

515.40136

240.2

[M+H-H2O]+

459.43546

228.6

[M+HCOO]-

521.43640

224.6

[M+CH3COO]-

535.45205

248.1

[M+Na-2H]-

497.41287

218.1

[M]+

476.43765

225.6

[M]-

476.43875

225.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Beta-heptaprene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe