PubChemLite - 8-methylmenaquinol-6 (C42H60O2)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)C(=C(C(=C2O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C42H60O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28,43-44H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+

InChIKey

OCLDWCUJKRHBTH-RCIYGOBDSA-N

Compound name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-3,5-dimethylnaphthalene-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]+	597.46663	261.2
[M+Na]+	619.44857	259.7
[M-H]-	595.45207	259.1
[M+NH4]+	614.49317	264.2
[M+K]+	635.42251	249.3
[M+H-H2O]+	579.45661	252.9
[M+HCOO]-	641.45755	266.8
[M+CH3COO]-	655.47320	267.8
[M+Na-2H]-	617.43402	244.3
[M]+	596.45880	264.0
[M]-	596.45990	264.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.46663

261.2

[M+Na]+

619.44857

259.7

[M-H]-

595.45207

259.1

[M+NH4]+

614.49317

264.2

[M+K]+

635.42251

249.3

[M+H-H2O]+

579.45661

252.9

[M+HCOO]-

641.45755

266.8

[M+CH3COO]-

655.47320

267.8

[M+Na-2H]-

617.43402

244.3

[M]+

596.45880

264.0

[M]-

596.45990

264.0

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

8-methylmenaquinol-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe