PubChemLite - Bolegrevilol (C28H40O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)O)OC(=O)C)/C)/C)/C)C

InChI

InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-18-26(30)19-27(31)28(25)32-24(6)29/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+

InChIKey

MZWQVUHXBWQZLY-MLAGYPMBSA-N

Compound name

[2,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate

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]+	441.29994	214.6
[M+Na]+	463.28188	216.2
[M-H]-	439.28538	213.5
[M+NH4]+	458.32648	223.0
[M+K]+	479.25582	210.2
[M+H-H2O]+	423.28992	207.4
[M+HCOO]-	485.29086	226.8
[M+CH3COO]-	499.30651	231.7
[M+Na-2H]-	461.26733	204.1
[M]+	440.29211	217.6
[M]-	440.29321	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.29994

214.6

[M+Na]+

463.28188

216.2

[M-H]-

439.28538

213.5

[M+NH4]+

458.32648

223.0

[M+K]+

479.25582

210.2

[M+H-H2O]+

423.28992

207.4

[M+HCOO]-

485.29086

226.8

[M+CH3COO]-

499.30651

231.7

[M+Na-2H]-

461.26733

204.1

[M]+

440.29211

217.6

[M]-

440.29321

217.6

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

Bolegrevilol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe