PubChemLite - Faradiol palmitate (C46H80O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=CCC5(C(CC4(C3(CCC2C1(C)C)C)C)O)C)C)C)C

InChI

InChI=1S/C46H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-39-28-30-43(6)36(42(39,4)5)27-31-45(8)37(43)25-24-35-41-34(3)33(2)26-29-44(41,7)38(47)32-46(35,45)9/h26,34-39,41,47H,10-25,27-32H2,1-9H3

InChIKey

TXBRTEQRWJPSKE-UHFFFAOYSA-N

Compound name

(8-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl) hexadecanoate

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]+	681.61798	271.1
[M+Na]+	703.59992	269.2
[M-H]-	679.60342	269.2
[M+NH4]+	698.64452	283.1
[M+K]+	719.57386	261.6
[M+H-H2O]+	663.60796	259.2
[M+HCOO]-	725.60890	263.8
[M+CH3COO]-	739.62455	282.5
[M+Na-2H]-	701.58537	261.7
[M]+	680.61015	268.7
[M]-	680.61125	268.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.61798

271.1

[M+Na]+

703.59992

269.2

[M-H]-

679.60342

269.2

[M+NH4]+

698.64452

283.1

[M+K]+

719.57386

261.6

[M+H-H2O]+

663.60796

259.2

[M+HCOO]-

725.60890

263.8

[M+CH3COO]-

739.62455

282.5

[M+Na-2H]-

701.58537

261.7

[M]+

680.61015

268.7

[M]-

680.61125

268.7

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

Faradiol palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe