PubChemLite - Menatetrenone epoxide (C31H40O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C)/C)/C)C

InChI

InChI=1S/C31H40O3/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/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+

InChIKey

TUZHANAISKEZFG-GHDNBGIDSA-N

Compound name

7a-methyl-1a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]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]+	461.30504	215.8
[M+Na]+	483.28698	221.1
[M-H]-	459.29048	220.0
[M+NH4]+	478.33158	224.5
[M+K]+	499.26092	215.6
[M+H-H2O]+	443.29502	209.8
[M+HCOO]-	505.29596	225.6
[M+CH3COO]-	519.31161	240.6
[M+Na-2H]-	481.27243	212.5
[M]+	460.29721	222.9
[M]-	460.29831	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.30504

215.8

[M+Na]+

483.28698

221.1

[M-H]-

459.29048

220.0

[M+NH4]+

478.33158

224.5

[M+K]+

499.26092

215.6

[M+H-H2O]+

443.29502

209.8

[M+HCOO]-

505.29596

225.6

[M+CH3COO]-

519.31161

240.6

[M+Na-2H]-

481.27243

212.5

[M]+

460.29721

222.9

[M]-

460.29831

222.9

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

Menatetrenone epoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe