PubChemLite - Vitamin k epoxide (C31H46O3)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)CCCC(C)CCCC(=CCC12C(=O)C3=CC=CC=C3C(=O)C1(O2)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

InChIKey

KUTXFBIHPWIDJQ-UHFFFAOYSA-N

Compound name

7a-methyl-1a-(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]+	467.35198	215.9
[M+Na]+	489.33392	226.5
[M+NH4]+	484.37852	224.8
[M+K]+	505.30786	217.0
[M-H]-	465.33742	224.9
[M+Na-2H]-	487.31937	220.3
[M]+	466.34415	221.4
[M]-	466.34525	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.35198

215.9

[M+Na]+

489.33392

226.5

[M+NH4]+

484.37852

224.8

[M+K]+

505.30786

217.0

[M-H]-

465.33742

224.9

[M+Na-2H]-

487.31937

220.3

[M]+

466.34415

221.4

[M]-

466.34525

221.4

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

Vitamin k epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe