PubChemLite - Hydrocortamate (C27H41NO6)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC(=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/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

InChIKey

FWFVLWGEFDIZMJ-FOMYWIRZSA-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] 2-(diethylamino)acetate

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]+	476.30068	213.2
[M+Na]+	498.28262	215.1
[M-H]-	474.28612	214.7
[M+NH4]+	493.32722	230.2
[M+K]+	514.25656	212.1
[M+H-H2O]+	458.29066	208.2
[M+HCOO]-	520.29160	218.6
[M+CH3COO]-	534.30725	240.6
[M+Na-2H]-	496.26807	210.5
[M]+	475.29285	211.6
[M]-	475.29395	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.30068

213.2

[M+Na]+

498.28262

215.1

[M-H]-

474.28612

214.7

[M+NH4]+

493.32722

230.2

[M+K]+

514.25656

212.1

[M+H-H2O]+

458.29066

208.2

[M+HCOO]-

520.29160

218.6

[M+CH3COO]-

534.30725

240.6

[M+Na-2H]-

496.26807

210.5

[M]+

475.29285

211.6

[M]-

475.29395

211.6

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

Hydrocortamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe