PubChemLite - Hydroxyprogesterone caproate (C27H40O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1

InChIKey

DOMWKUIIPQCAJU-LJHIYBGHSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

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]+	429.29994	208.4
[M+Na]+	451.28188	211.5
[M-H]-	427.28538	211.4
[M+NH4]+	446.32648	228.4
[M+K]+	467.25582	206.3
[M+H-H2O]+	411.28992	201.8
[M+HCOO]-	473.29086	215.2
[M+CH3COO]-	487.30651	230.8
[M+Na-2H]-	449.26733	205.3
[M]+	428.29211	206.0
[M]-	428.29321	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.29994

208.4

[M+Na]+

451.28188

211.5

[M-H]-

427.28538

211.4

[M+NH4]+

446.32648

228.4

[M+K]+

467.25582

206.3

[M+H-H2O]+

411.28992

201.8

[M+HCOO]-

473.29086

215.2

[M+CH3COO]-

487.30651

230.8

[M+Na-2H]-

449.26733

205.3

[M]+

428.29211

206.0

[M]-

428.29321

206.0

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

Hydroxyprogesterone caproate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe