PubChemLite - Phytofluene epoxide (C40H62O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC1C(O1)(C)C)/C)/C)/C)C

InChI

InChI=1S/C40H62O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,14,18-20,22,24-26,29,39H,13,15-17,21,23,27-28,30-31H2,1-10H3/b12-11+,22-14+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+

InChIKey

VUFFJPKEUVSKQW-NOASVPEQSA-N

Compound name

3-[(3E,7E,11E,13E,15E,17E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,17,19,23,27-nonaenyl]-2,2-dimethyloxirane

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]+	559.48732	242.9
[M+Na]+	581.46926	259.2
[M-H]-	557.47276	239.1
[M+NH4]+	576.51386	254.6
[M+K]+	597.44320	260.2
[M+H-H2O]+	541.47730	235.2
[M+HCOO]-	603.47824	248.1
[M+CH3COO]-	617.49389	260.6
[M+Na-2H]-	579.45471	236.5
[M]+	558.47949	250.0
[M]-	558.48059	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.48732

242.9

[M+Na]+

581.46926

259.2

[M-H]-

557.47276

239.1

[M+NH4]+

576.51386

254.6

[M+K]+

597.44320

260.2

[M+H-H2O]+

541.47730

235.2

[M+HCOO]-

603.47824

248.1

[M+CH3COO]-

617.49389

260.6

[M+Na-2H]-

579.45471

236.5

[M]+

558.47949

250.0

[M]-

558.48059

250.0

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

Phytofluene epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe