PubChemLite - Succinic acid mono-(13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl) ester (C22H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34

InChI

InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1

InChIKey

IRQUJNVGEAJGSD-KIEDKLRZSA-N

Compound name

4-[[(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-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]+	375.21660	190.1
[M+Na]+	397.19854	192.4
[M-H]-	373.20204	192.2
[M+NH4]+	392.24314	207.5
[M+K]+	413.17248	188.1
[M+H-H2O]+	357.20658	184.1
[M+HCOO]-	419.20752	197.4
[M+CH3COO]-	433.22317	217.1
[M+Na-2H]-	395.18399	187.1
[M]+	374.20877	185.0
[M]-	374.20987	185.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21660

190.1

[M+Na]+

397.19854

192.4

[M-H]-

373.20204

192.2

[M+NH4]+

392.24314

207.5

[M+K]+

413.17248

188.1

[M+H-H2O]+

357.20658

184.1

[M+HCOO]-

419.20752

197.4

[M+CH3COO]-

433.22317

217.1

[M+Na-2H]-

395.18399

187.1

[M]+

374.20877

185.0

[M]-

374.20987

185.0

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

Succinic acid mono-(13-methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl) ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe