PubChemLite - Lup-20(29)-en-28-amide, 3-oxo-, (14.beta.)- (C30H47NO2)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CCC(=O)C(C5CC[C@]4([C@]3(CC2)C)C)(C)C)C)C(=O)N

InChI

InChI=1S/C30H47NO2/c1-18(2)19-10-15-30(25(31)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H2,31,33)/t19-,20?,21?,22?,24?,27-,28-,29+,30-/m0/s1

InChIKey

YUVRHNHDLXYOHO-MMGSQHNKSA-N

Compound name

(1R,3aS,5aS,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

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]+	454.36798	211.7
[M+Na]+	476.34992	215.7
[M-H]-	452.35342	214.1
[M+NH4]+	471.39452	234.7
[M+K]+	492.32386	208.4
[M+H-H2O]+	436.35796	204.3
[M+HCOO]-	498.35890	212.3
[M+CH3COO]-	512.37455	216.8
[M+Na-2H]-	474.33537	207.1
[M]+	453.36015	202.1
[M]-	453.36125	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.36798

211.7

[M+Na]+

476.34992

215.7

[M-H]-

452.35342

214.1

[M+NH4]+

471.39452

234.7

[M+K]+

492.32386

208.4

[M+H-H2O]+

436.35796

204.3

[M+HCOO]-

498.35890

212.3

[M+CH3COO]-

512.37455

216.8

[M+Na-2H]-

474.33537

207.1

[M]+

453.36015

202.1

[M]-

453.36125

202.1

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

Lup-20(29)-en-28-amide, 3-oxo-, (14.beta.)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe