PubChemLite - Menaquinone-7 (C46H64O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

InChI

InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+

InChIKey

RAKQPZMEYJZGPI-LJWNYQGCSA-N

Compound name

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylnaphthalene-1,4-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]+	649.49794	272.4
[M+Na]+	671.47988	269.0
[M-H]-	647.48338	271.5
[M+NH4]+	666.52448	257.3
[M+K]+	687.45382	257.9
[M+H-H2O]+	631.48792	263.2
[M+HCOO]-	693.48886	253.3
[M+CH3COO]-	707.50451	280.5
[M+Na-2H]-	669.46533	253.5
[M]+	648.49011	275.7
[M]-	648.49121	275.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.49794

272.4

[M+Na]+

671.47988

269.0

[M-H]-

647.48338

271.5

[M+NH4]+

666.52448

257.3

[M+K]+

687.45382

257.9

[M+H-H2O]+

631.48792

263.2

[M+HCOO]-

693.48886

253.3

[M+CH3COO]-

707.50451

280.5

[M+Na-2H]-

669.46533

253.5

[M]+

648.49011

275.7

[M]-

648.49121

275.7

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

Menaquinone-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe