2,3-epoxyphylloquinone (C31H46O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](CCC[C@@H](C)CCC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C)CCCC(C)C

InChI

InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1

InChIKey

KUTXFBIHPWIDJQ-HBDFACPTSA-N

Compound name

7a-methyl-1a-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione

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]+	467.351976	219.4
[M+Na]+	489.333918	223.5
[M-H]-	465.337424	223.3
[M+NH4]+	484.378523	227.8
[M+K]+	505.307858	219.8
[M+H-H2O]+	449.341960	212.9
[M+HCOO]-	511.342901	228.5
[M+CH3COO]-	525.358551	244.3
[M+Na-2H]-	487.319366	215.9
[M]+	466.34415142	228.6
[M]-	466.34524858	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.351976

219.4

[M+Na]+

489.333918

223.5

[M-H]-

465.337424

223.3

[M+NH4]+

484.378523

227.8

[M+K]+

505.307858

219.8

[M+H-H2O]+

449.341960

212.9

[M+HCOO]-

511.342901

228.5

[M+CH3COO]-

525.358551

244.3

[M+Na-2H]-

487.319366

215.9

[M]+

466.34415142

228.6

[M]-

466.34524858

228.6

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

2,3-epoxyphylloquinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe