54024-10-1 (C21H26O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h1,11,16-19,23H,2,5-10,12H2,3H3/t16-,17-,18-,19+,20-,21-/m0/s1

InChIKey

VBLPWTJRPURMLR-OLGWUGKESA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

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]+	311.200546	179.9
[M+Na]+	333.182488	191.2
[M-H]-	309.185994	182.5
[M+NH4]+	328.227093	200.9
[M+K]+	349.156428	176.9
[M+H-H2O]+	293.190530	169.2
[M+HCOO]-	355.191471	185.4
[M+CH3COO]-	369.207121	188.0
[M+Na-2H]-	331.167936	178.8
[M]+	310.19272142	168.1
[M]-	310.19381858	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.200546

179.9

[M+Na]+

333.182488

191.2

[M-H]-

309.185994

182.5

[M+NH4]+

328.227093

200.9

[M+K]+

349.156428

176.9

[M+H-H2O]+

293.190530

169.2

[M+HCOO]-

355.191471

185.4

[M+CH3COO]-

369.207121

188.0

[M+Na-2H]-

331.167936

178.8

[M]+

310.19272142

168.1

[M]-

310.19381858

168.1

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

54024-10-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe