PubChemLite - Phcon2 cholest (C34H50N2O)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC/C(=N\NC(=O)C5=CC=CC=C5)/C4)C)C

InChI

InChI=1S/C34H50N2O/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(35-36-32(37)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,28-31H,9-11,15-22H2,1-5H3,(H,36,37)/b35-27+

InChIKey

SZBGJGZUQCPHRL-ROMHNNFLSA-N

Compound name

N-[(E)-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]benzamide

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]+	503.39958	229.8
[M+Na]+	525.38152	228.2
[M-H]-	501.38502	235.5
[M+NH4]+	520.42612	244.0
[M+K]+	541.35546	221.5
[M+H-H2O]+	485.38956	219.4
[M+HCOO]-	547.39050	237.2
[M+CH3COO]-	561.40615	254.3
[M+Na-2H]-	523.36697	223.4
[M]+	502.39175	222.3
[M]-	502.39285	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.39958

229.8

[M+Na]+

525.38152

228.2

[M-H]-

501.38502

235.5

[M+NH4]+

520.42612

244.0

[M+K]+

541.35546

221.5

[M+H-H2O]+

485.38956

219.4

[M+HCOO]-

547.39050

237.2

[M+CH3COO]-

561.40615

254.3

[M+Na-2H]-

523.36697

223.4

[M]+

502.39175

222.3

[M]-

502.39285

222.3

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

Phcon2 cholest

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe