Phytonadiol (C31H48O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2C(=C1C/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O

InChI

InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

InChIKey

BUFJIHPUGZHTHL-NKFFZRIASA-N

Compound name

2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-diol

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]+	453.372696	223.9
[M+Na]+	475.354638	224.9
[M-H]-	451.358144	223.3
[M+NH4]+	470.399243	232.9
[M+K]+	491.328578	218.3
[M+H-H2O]+	435.362680	215.9
[M+HCOO]-	497.363621	234.1
[M+CH3COO]-	511.379271	239.9
[M+Na-2H]-	473.340086	214.9
[M]+	452.36487142	227.6
[M]-	452.36596858	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.372696

223.9

[M+Na]+

475.354638

224.9

[M-H]-

451.358144

223.3

[M+NH4]+

470.399243

232.9

[M+K]+

491.328578

218.3

[M+H-H2O]+

435.362680

215.9

[M+HCOO]-

497.363621

234.1

[M+CH3COO]-

511.379271

239.9

[M+Na-2H]-

473.340086

214.9

[M]+

452.36487142

227.6

[M]-

452.36596858

227.6

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

Phytonadiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe