PubChemLite - Testosterone palmitate (C35H58O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

InChI

InChI=1S/C35H58O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(37)38-32-21-20-30-29-19-18-27-26-28(36)22-24-34(27,2)31(29)23-25-35(30,32)3/h26,29-32H,4-25H2,1-3H3/t29-,30-,31-,32-,34-,35-/m0/s1

InChIKey

OKFBXYQPCPWWRP-SHDAAXGTSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-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]+	527.44588	242.8
[M+Na]+	549.42782	241.0
[M-H]-	525.43132	243.4
[M+NH4]+	544.47242	256.6
[M+K]+	565.40176	233.3
[M+H-H2O]+	509.43586	233.8
[M+HCOO]-	571.43680	247.2
[M+CH3COO]-	585.45245	251.7
[M+Na-2H]-	547.41327	234.6
[M]+	526.43805	241.8
[M]-	526.43915	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.44588

242.8

[M+Na]+

549.42782

241.0

[M-H]-

525.43132

243.4

[M+NH4]+

544.47242

256.6

[M+K]+

565.40176

233.3

[M+H-H2O]+

509.43586

233.8

[M+HCOO]-

571.43680

247.2

[M+CH3COO]-

585.45245

251.7

[M+Na-2H]-

547.41327

234.6

[M]+

526.43805

241.8

[M]-

526.43915

241.8

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

Testosterone palmitate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe