33261-95-9 (C22H31NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3(CC1=CC[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@@]5(C#N)O)C)OCCO3

InChI

InChI=1S/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3/t16-,17+,18+,19+,20+,21+/m1/s1

InChIKey

VRSHJJXUDZAQKD-CEGNMAFCSA-N

Compound name

(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile

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]+	358.237676	182.5
[M+Na]+	380.219618	194.3
[M-H]-	356.223124	188.3
[M+NH4]+	375.264223	204.3
[M+K]+	396.193558	181.3
[M+H-H2O]+	340.227660	170.8
[M+HCOO]-	402.228601	187.6
[M+CH3COO]-	416.244251	190.9
[M+Na-2H]-	378.205066	184.5
[M]+	357.22985142	173.0
[M]-	357.23094858	173.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.237676

182.5

[M+Na]+

380.219618

194.3

[M-H]-

356.223124

188.3

[M+NH4]+

375.264223

204.3

[M+K]+

396.193558

181.3

[M+H-H2O]+

340.227660

170.8

[M+HCOO]-

402.228601

187.6

[M+CH3COO]-

416.244251

190.9

[M+Na-2H]-

378.205066

184.5

[M]+

357.22985142

173.0

[M]-

357.23094858

173.0

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

33261-95-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe