6alpha,11beta,17alpha,20beta,21-pentahydroxypregnan-1,4-diene-3-one (m-x) (C21H30O6)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2([C@H](CO)O)O)C[C@@H](C4=CC(=O)C=C[C@]34C)O)O

InChI

InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,17-,18+,19-,20-,21-/m0/s1

InChIKey

QKRMHDGBPFZEAB-CWDXWIRYSA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-6,11,17-trihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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]+	379.211496	190.5
[M+Na]+	401.193438	196.5
[M-H]-	377.196944	189.1
[M+NH4]+	396.238043	210.0
[M+K]+	417.167378	191.1
[M+H-H2O]+	361.201480	187.2
[M+HCOO]-	423.202421	194.2
[M+CH3COO]-	437.218071	211.0
[M+Na-2H]-	399.178886	190.7
[M]+	378.20367142	185.6
[M]-	378.20476858	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.211496

190.5

[M+Na]+

401.193438

196.5

[M-H]-

377.196944

189.1

[M+NH4]+

396.238043

210.0

[M+K]+

417.167378

191.1

[M+H-H2O]+

361.201480

187.2

[M+HCOO]-

423.202421

194.2

[M+CH3COO]-

437.218071

211.0

[M+Na-2H]-

399.178886

190.7

[M]+

378.20367142

185.6

[M]-

378.20476858

185.6

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

6alpha,11beta,17alpha,20beta,21-pentahydroxypregnan-1,4-diene-3-one (m-x)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe