PubChemLite - 14507-51-8 (C22H30O2)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CC=C(C4)OC

InChI

InChI=1S/C22H30O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,7,18-20,23H,4,6,8-14H2,1,3H3/t18-,19-,20+,21+,22+/m1/s1

InChIKey

CQXCBGIFQZKDED-AANPDWTMSA-N

Compound name

(8R,9S,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-4,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ol

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]+	327.23186	184.2
[M+Na]+	349.21380	194.7
[M-H]-	325.21730	186.5
[M+NH4]+	344.25840	204.5
[M+K]+	365.18774	181.1
[M+H-H2O]+	309.22184	172.7
[M+HCOO]-	371.22278	190.4
[M+CH3COO]-	385.23843	192.0
[M+Na-2H]-	347.19925	184.0
[M]+	326.22403	174.8
[M]-	326.22513	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.23186

184.2

[M+Na]+

349.21380

194.7

[M-H]-

325.21730

186.5

[M+NH4]+

344.25840

204.5

[M+K]+

365.18774

181.1

[M+H-H2O]+

309.22184

172.7

[M+HCOO]-

371.22278

190.4

[M+CH3COO]-

385.23843

192.0

[M+Na-2H]-

347.19925

184.0

[M]+

326.22403

174.8

[M]-

326.22513

174.8

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

14507-51-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe