PubChemLite - Nsc668547 (C30H44N2O3)

Structural Information

Molecular Formula

SMILES

CC(CCC1=NC2=CC=CC=C2N1)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C

InChI

InChI=1S/C30H44N2O3/c1-17(8-11-27-31-23-6-4-5-7-24(23)32-27)20-9-10-21-28-22(16-26(35)30(20,21)3)29(2)13-12-19(33)14-18(29)15-25(28)34/h4-7,17-22,25-26,28,33-35H,8-16H2,1-3H3,(H,31,32)

InChIKey

QUUAAKWUPMBTCD-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]phenanthrene-3,7,12-triol

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]+	481.34248	222.4
[M+Na]+	503.32442	225.6
[M-H]-	479.32792	223.0
[M+NH4]+	498.36902	235.9
[M+K]+	519.29836	216.8
[M+H-H2O]+	463.33246	213.8
[M+HCOO]-	525.33340	221.7
[M+CH3COO]-	539.34905	225.8
[M+Na-2H]-	501.30987	215.2
[M]+	480.33465	214.5
[M]-	480.33575	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.34248

222.4

[M+Na]+

503.32442

225.6

[M-H]-

479.32792

223.0

[M+NH4]+

498.36902

235.9

[M+K]+

519.29836

216.8

[M+H-H2O]+

463.33246

213.8

[M+HCOO]-

525.33340

221.7

[M+CH3COO]-

539.34905

225.8

[M+Na-2H]-

501.30987

215.2

[M]+

480.33465

214.5

[M]-

480.33575

214.5

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

Nsc668547

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe