PubChemLite - Hydrocortisone cypionate (C29H42O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC5CCCC5)O)C)O

InChI

InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1

InChIKey

DLVOSEUFIRPIRM-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] 3-cyclopentylpropanoate

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]+	487.30541	221.7
[M+Na]+	509.28735	222.8
[M-H]-	485.29085	224.9
[M+NH4]+	504.33195	239.1
[M+K]+	525.26129	217.2
[M+H-H2O]+	469.29539	216.4
[M+HCOO]-	531.29633	224.3
[M+CH3COO]-	545.31198	234.9
[M+Na-2H]-	507.27280	214.9
[M]+	486.29758	215.6
[M]-	486.29868	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.30541

221.7

[M+Na]+

509.28735

222.8

[M-H]-

485.29085

224.9

[M+NH4]+

504.33195

239.1

[M+K]+

525.26129

217.2

[M+H-H2O]+

469.29539

216.4

[M+HCOO]-

531.29633

224.3

[M+CH3COO]-

545.31198

234.9

[M+Na-2H]-

507.27280

214.9

[M]+

486.29758

215.6

[M]-

486.29868

215.6

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

Hydrocortisone cypionate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe