PubChemLite - Lup-20(29)-en-28-amide, n-(2-hydroxyethyl)-3-oxo-, (14.beta.)- (C32H51NO3)

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)NCCO

InChI

InChI=1S/C32H51NO3/c1-20(2)21-10-15-32(27(36)33-18-19-34)17-16-30(6)22(26(21)32)8-9-24-29(5)13-12-25(35)28(3,4)23(29)11-14-31(24,30)7/h21-24,26,34H,1,8-19H2,2-7H3,(H,33,36)/t21-,22?,23?,24?,26?,29-,30-,31+,32-/m0/s1

InChIKey

GNDJHQSITGZIHC-QFPGZCFKSA-N

Compound name

(1R,3aS,5aS,5bR,11aR)-N-(2-hydroxyethyl)-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]+	498.39418	221.7
[M+Na]+	520.37612	224.3
[M-H]-	496.37962	222.7
[M+NH4]+	515.42072	242.5
[M+K]+	536.35006	217.1
[M+H-H2O]+	480.38416	214.6
[M+HCOO]-	542.38510	220.8
[M+CH3COO]-	556.40075	247.0
[M+Na-2H]-	518.36157	217.5
[M]+	497.38635	213.4
[M]-	497.38745	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.39418

221.7

[M+Na]+

520.37612

224.3

[M-H]-

496.37962

222.7

[M+NH4]+

515.42072

242.5

[M+K]+

536.35006

217.1

[M+H-H2O]+

480.38416

214.6

[M+HCOO]-

542.38510

220.8

[M+CH3COO]-

556.40075

247.0

[M+Na-2H]-

518.36157

217.5

[M]+

497.38635

213.4

[M]-

497.38745

213.4

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, n-(2-hydroxyethyl)-3-oxo-, (14.beta.)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe