Demethylmenaquinol-6 (C40H56O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/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

InChI

InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+

InChIKey

UFAXPZAZHZPELJ-ROTSUDQPSA-N

Compound name

2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]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]+	569.435316	255.5
[M+Na]+	591.417258	253.0
[M-H]-	567.420764	253.0
[M+NH4]+	586.461863	259.0
[M+K]+	607.391198	242.6
[M+H-H2O]+	551.425300	246.7
[M+HCOO]-	613.426241	261.7
[M+CH3COO]-	627.441891	259.5
[M+Na-2H]-	589.402706	240.6
[M]+	568.42749142	256.7
[M]-	568.42858858	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.435316

255.5

[M+Na]+

591.417258

253.0

[M-H]-

567.420764

253.0

[M+NH4]+

586.461863

259.0

[M+K]+

607.391198

242.6

[M+H-H2O]+

551.425300

246.7

[M+HCOO]-

613.426241

261.7

[M+CH3COO]-

627.441891

259.5

[M+Na-2H]-

589.402706

240.6

[M]+

568.42749142

256.7

[M]-

568.42858858

256.7

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

Demethylmenaquinol-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe