PubChemLite - Demethylmenaquinol-7 (C45H64O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C2=CC=CC=C2C(=C1)O)O)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C45H64O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33,46-47H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+

InChIKey

UFZDIMBXTVRBDS-SSQLMYNASA-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]naphthalene-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]+	637.49794	274.1
[M+Na]+	659.47988	269.5
[M-H]-	635.48338	270.6
[M+NH4]+	654.52448	245.1
[M+K]+	675.45382	258.2
[M+H-H2O]+	619.48792	265.0
[M+HCOO]-	681.48886	241.7
[M+CH3COO]-	695.50451	273.0
[M+Na-2H]-	657.46533	255.8
[M]+	636.49011	275.6
[M]-	636.49121	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.49794

274.1

[M+Na]+

659.47988

269.5

[M-H]-

635.48338

270.6

[M+NH4]+

654.52448

245.1

[M+K]+

675.45382

258.2

[M+H-H2O]+

619.48792

265.0

[M+HCOO]-

681.48886

241.7

[M+CH3COO]-

695.50451

273.0

[M+Na-2H]-

657.46533

255.8

[M]+

636.49011

275.6

[M]-

636.49121

275.6

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

Demethylmenaquinol-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe