PubChemLite - (-)-ceriferol 1 (C25H40O)

Structural Information

Molecular Formula

SMILES

C/C/1=C/CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)C(=C)CCC=C(C)C)/CO

InChI

InChI=1S/C25H40O/c1-20(2)9-6-13-23(5)25-17-15-22(4)11-7-10-21(3)12-8-14-24(19-26)16-18-25/h9,11-12,16,25-26H,5-8,10,13-15,17-19H2,1-4H3/b21-12-,22-11+,24-16-/t25-/m1/s1

InChIKey

AJSOCTGMVJYROT-NDACNNDESA-N

Compound name

[(1Z,4R,7E,11Z)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-trien-1-yl]methanol

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]+	357.31520	192.2
[M+Na]+	379.29714	193.8
[M-H]-	355.30064	191.3
[M+NH4]+	374.34174	201.8
[M+K]+	395.27108	188.9
[M+H-H2O]+	339.30518	188.8
[M+HCOO]-	401.30612	205.0
[M+CH3COO]-	415.32177	211.5
[M+Na-2H]-	377.28259	185.4
[M]+	356.30737	185.1
[M]-	356.30847	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.31520

192.2

[M+Na]+

379.29714

193.8

[M-H]-

355.30064

191.3

[M+NH4]+

374.34174

201.8

[M+K]+

395.27108

188.9

[M+H-H2O]+

339.30518

188.8

[M+HCOO]-

401.30612

205.0

[M+CH3COO]-

415.32177

211.5

[M+Na-2H]-

377.28259

185.4

[M]+

356.30737

185.1

[M]-

356.30847

185.1

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

(-)-ceriferol 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe