PubChemLite - Faradiol myristate (C44H76O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(46)47-37-26-28-41(6)34(40(37,4)5)25-29-43(8)35(41)23-22-33-39-32(3)31(2)24-27-42(39,7)36(45)30-44(33,43)9/h24,32-37,39,45H,10-23,25-30H2,1-9H3

InChIKey

NBOLCRCNSYVBMT-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) tetradecanoate

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]+	653.58675	263.9
[M+Na]+	675.56869	262.9
[M-H]-	651.57219	262.5
[M+NH4]+	670.61329	277.0
[M+K]+	691.54263	255.6
[M+H-H2O]+	635.57673	252.3
[M+HCOO]-	697.57767	257.3
[M+CH3COO]-	711.59332	277.3
[M+Na-2H]-	673.55414	255.3
[M]+	652.57892	261.0
[M]-	652.58002	261.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.58675

263.9

[M+Na]+

675.56869

262.9

[M-H]-

651.57219

262.5

[M+NH4]+

670.61329

277.0

[M+K]+

691.54263

255.6

[M+H-H2O]+

635.57673

252.3

[M+HCOO]-

697.57767

257.3

[M+CH3COO]-

711.59332

277.3

[M+Na-2H]-

673.55414

255.3

[M]+

652.57892

261.0

[M]-

652.58002

261.0

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

Faradiol myristate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe