PubChemLite - Nsc668548 (C30H44N2O)

Structural Information

Molecular Formula

SMILES

CC(CCC1=NC2=CC=CC=C2N1)C3CCC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C

InChI

InChI=1S/C30H44N2O/c1-19(8-13-28-31-26-6-4-5-7-27(26)32-28)23-11-12-24-22-10-9-20-18-21(33)14-16-29(20,2)25(22)15-17-30(23,24)3/h4-7,19-25,33H,8-18H2,1-3H3,(H,31,32)

InChIKey

SPXKHARARHBOQT-UHFFFAOYSA-N

Compound name

17-[4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-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]+	449.35265	217.2
[M+Na]+	471.33459	220.0
[M-H]-	447.33809	219.6
[M+NH4]+	466.37919	232.9
[M+K]+	487.30853	210.5
[M+H-H2O]+	431.34263	206.4
[M+HCOO]-	493.34357	219.4
[M+CH3COO]-	507.35922	221.4
[M+Na-2H]-	469.32004	210.4
[M]+	448.34482	208.5
[M]-	448.34592	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.35265

217.2

[M+Na]+

471.33459

220.0

[M-H]-

447.33809

219.6

[M+NH4]+

466.37919

232.9

[M+K]+

487.30853

210.5

[M+H-H2O]+

431.34263

206.4

[M+HCOO]-

493.34357

219.4

[M+CH3COO]-

507.35922

221.4

[M+Na-2H]-

469.32004

210.4

[M]+

448.34482

208.5

[M]-

448.34592

208.5

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

Nsc668548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe