PubChemLite - Sanabolicum (C27H40O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCCC4)CCC5=CC(=O)CC[C@H]35

InChI

InChI=1S/C27H40O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h17-18,21-25H,2-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1

InChIKey

TXLCJMHILCSZJG-QNTYDACNSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclohexylpropanoate

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]+	413.30504	207.2
[M+Na]+	435.28698	214.6
[M+NH4]+	430.33158	217.6
[M+K]+	451.26092	206.1
[M-H]-	411.29048	211.3
[M+Na-2H]-	433.27243	207.3
[M]+	412.29721	209.2
[M]-	412.29831	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.30504

207.2

[M+Na]+

435.28698

214.6

[M+NH4]+

430.33158

217.6

[M+K]+

451.26092

206.1

[M-H]-

411.29048

211.3

[M+Na-2H]-

433.27243

207.3

[M]+

412.29721

209.2

[M]-

412.29831

209.2

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

Sanabolicum

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe