PubChemLite - 16beta-hydroxypregn-4-ene-3,20-dione (C21H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1

InChIKey

LOVNYFVWYTXDRE-MQWPULPWSA-N

Compound name

(8S,9S,10R,13S,14S,16S,17R)-17-acetyl-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	331.22676	181.4
[M+Na]+	353.20870	186.7
[M-H]-	329.21220	184.5
[M+NH4]+	348.25330	203.4
[M+K]+	369.18264	181.1
[M+H-H2O]+	313.21674	175.8
[M+HCOO]-	375.21768	189.6
[M+CH3COO]-	389.23333	211.1
[M+Na-2H]-	351.19415	179.9
[M]+	330.21893	175.2
[M]-	330.22003	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

181.4

[M+Na]+

353.20870

186.7

[M-H]-

329.21220

184.5

[M+NH4]+

348.25330

203.4

[M+K]+

369.18264

181.1

[M+H-H2O]+

313.21674

175.8

[M+HCOO]-

375.21768

189.6

[M+CH3COO]-

389.23333

211.1

[M+Na-2H]-

351.19415

179.9

[M]+

330.21893

175.2

[M]-

330.22003

175.2

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

16beta-hydroxypregn-4-ene-3,20-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe