PubChemLite - 1162-60-3 (C21H28O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O

InChI

InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,12-13,16-19,23H,5-11H2,2-3H3/t13-,16+,17-,18+,19-,20+,21+/m1/s1

InChIKey

WAOKMNBZWBGYIK-KIURNNQRSA-N

Compound name

(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[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]+	313.21620	177.0
[M+Na]+	335.19814	186.4
[M+NH4]+	330.24274	185.2
[M+K]+	351.17208	174.1
[M-H]-	311.20164	171.2
[M+Na-2H]-	333.18359	176.2
[M]+	312.20837	176.1
[M]-	312.20947	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.21620

177.0

[M+Na]+

335.19814

186.4

[M+NH4]+

330.24274

185.2

[M+K]+

351.17208

174.1

[M-H]-

311.20164

171.2

[M+Na-2H]-

333.18359

176.2

[M]+

312.20837

176.1

[M]-

312.20947

176.1

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

1162-60-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe