PubChemLite - 2697-92-9 (C27H40O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)OCC4CCCCC4)CCC5=CC(=O)CC[C@]35C

InChI

InChI=1S/C27H40O4/c1-26-14-12-20(28)16-19(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)31-25(29)30-17-18-6-4-3-5-7-18/h16,18,21-24H,3-15,17H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1

InChIKey

INQMBXZKQQQESC-ZLQWOROUSA-N

Compound name

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

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]+	429.29994	209.6
[M+Na]+	451.28188	209.7
[M-H]-	427.28538	214.6
[M+NH4]+	446.32648	226.7
[M+K]+	467.25582	204.5
[M+H-H2O]+	411.28992	200.4
[M+HCOO]-	473.29086	214.1
[M+CH3COO]-	487.30651	214.7
[M+Na-2H]-	449.26733	204.6
[M]+	428.29211	200.7
[M]-	428.29321	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.29994

209.6

[M+Na]+

451.28188

209.7

[M-H]-

427.28538

214.6

[M+NH4]+

446.32648

226.7

[M+K]+

467.25582

204.5

[M+H-H2O]+

411.28992

200.4

[M+HCOO]-

473.29086

214.1

[M+CH3COO]-

487.30651

214.7

[M+Na-2H]-

449.26733

204.6

[M]+

428.29211

200.7

[M]-

428.29321

200.7

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

2697-92-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe