PubChemLite - 26041-59-8 (C22H36N)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC3C(C1CC[C@@H]2[N+](C)(C)C)CC=C4[C@@]3(CCC=C4)C

InChI

InChI=1S/C22H36N/c1-21-14-7-6-8-16(21)9-10-17-18-11-12-20(23(3,4)5)22(18,2)15-13-19(17)21/h6,8-9,17-20H,7,10-15H2,1-5H3/q+1/t17?,18?,19?,20-,21-,22-/m0/s1

InChIKey

YPZIKZNEDURMGW-OPBBSMSLSA-N

Compound name

[(10R,13S,17S)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-trimethylazanium

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]+	315.29208	179.5
[M+Na]+	337.27402	183.6
[M-H]-	313.27752	185.1
[M+NH4]+	332.31862	203.0
[M+K]+	353.24796	172.9
[M+H-H2O]+	297.28206	174.9
[M+HCOO]-	359.28300	191.1
[M+CH3COO]-	373.29865	209.0
[M+Na-2H]-	335.25947	184.5
[M]+	314.28425	172.5
[M]-	314.28535	172.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.29208

179.5

[M+Na]+

337.27402

183.6

[M-H]-

313.27752

185.1

[M+NH4]+

332.31862

203.0

[M+K]+

353.24796

172.9

[M+H-H2O]+

297.28206

174.9

[M+HCOO]-

359.28300

191.1

[M+CH3COO]-

373.29865

209.0

[M+Na-2H]-

335.25947

184.5

[M]+

314.28425

172.5

[M]-

314.28535

172.5

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

26041-59-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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