PubChemLite - Cortisol octanoate (C29H44O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H44O6/c1-4-5-6-7-8-9-25(33)35-18-24(32)29(34)15-13-22-21-11-10-19-16-20(30)12-14-27(19,2)26(21)23(31)17-28(22,29)3/h16,21-23,26,31,34H,4-15,17-18H2,1-3H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1

InChIKey

VWVPRYMOFYIOOZ-KAQKJVHQSA-N

Compound name

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

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]+	489.32106	220.6
[M+Na]+	511.30300	224.8
[M+NH4]+	506.34760	229.5
[M+K]+	527.27694	215.7
[M-H]-	487.30650	219.2
[M+Na-2H]-	509.28845	219.4
[M]+	488.31323	220.7
[M]-	488.31433	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.32106

220.6

[M+Na]+

511.30300

224.8

[M+NH4]+

506.34760

229.5

[M+K]+

527.27694

215.7

[M-H]-

487.30650

219.2

[M+Na-2H]-

509.28845

219.4

[M]+

488.31323

220.7

[M]-

488.31433

220.7

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

Cortisol octanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe