PubChemLite - Progesterone-11-alpha-ol-hemisuccinate (C25H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1

InChIKey

JBBNFGYRYNBDIH-DBGGZKJISA-N

Compound name

4-[[(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl]oxy]-4-oxobutanoic acid

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]+	431.24281	202.9
[M+Na]+	453.22475	205.6
[M-H]-	429.22825	204.9
[M+NH4]+	448.26935	220.0
[M+K]+	469.19869	201.8
[M+H-H2O]+	413.23279	197.8
[M+HCOO]-	475.23373	208.3
[M+CH3COO]-	489.24938	229.3
[M+Na-2H]-	451.21020	198.7
[M]+	430.23498	199.9
[M]-	430.23608	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.24281

202.9

[M+Na]+

453.22475

205.6

[M-H]-

429.22825

204.9

[M+NH4]+

448.26935

220.0

[M+K]+

469.19869

201.8

[M+H-H2O]+

413.23279

197.8

[M+HCOO]-

475.23373

208.3

[M+CH3COO]-

489.24938

229.3

[M+Na-2H]-

451.21020

198.7

[M]+

430.23498

199.9

[M]-

430.23608

199.9

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

Progesterone-11-alpha-ol-hemisuccinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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