2694-98-6 (C20H30O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC=C4[C@@]3(C=C[C@@H](C4)O)C

InChI

InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,6,9,14-17,21-22H,5,7-8,10-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1

InChIKey

MQKCILYFKAJWDB-DTMQFJJTSA-N

Compound name

(3R,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

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]+	303.231856	176.3
[M+Na]+	325.213798	183.1
[M-H]-	301.217304	178.8
[M+NH4]+	320.258403	201.0
[M+K]+	341.187738	176.6
[M+H-H2O]+	285.221840	170.5
[M+HCOO]-	347.222781	185.5
[M+CH3COO]-	361.238431	185.6
[M+Na-2H]-	323.199246	178.3
[M]+	302.22403142	170.2
[M]-	302.22512858	170.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.231856

176.3

[M+Na]+

325.213798

183.1

[M-H]-

301.217304

178.8

[M+NH4]+

320.258403

201.0

[M+K]+

341.187738

176.6

[M+H-H2O]+

285.221840

170.5

[M+HCOO]-

347.222781

185.5

[M+CH3COO]-

361.238431

185.6

[M+Na-2H]-

323.199246

178.3

[M]+

302.22403142

170.2

[M]-

302.22512858

170.2

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

2694-98-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe