CID 510957

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

Structural Information

Molecular Formula
C48H83NO2
SMILES
CCCCCCCCCCCCCCCCCCNC(=O)[C@]12CC[C@H](C1C3CCC4[C@]5(CCC(=O)C(C5CC[C@]4([C@]3(CC2)C)C)(C)C)C)C(=C)C
InChI
InChI=1S/C48H83NO2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35-49-43(51)48-32-27-37(36(2)3)42(48)38-25-26-40-45(6)30-29-41(50)44(4,5)39(45)28-31-47(40,8)46(38,7)33-34-48/h37-40,42H,2,9-35H2,1,3-8H3,(H,49,51)/t37-,38?,39?,40?,42?,45-,46-,47+,48-/m0/s1
InChIKey
BGURYWRTPHJYIJ-KCXVLTFOSA-N
Compound name
(1R,3aS,5aS,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-N-octadecyl-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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.6424 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.64968 277.4
[M+Na]+ 728.63162 273.0
[M-H]- 704.63512 275.4
[M+NH4]+ 723.67622 289.7
[M+K]+ 744.60556 263.3
[M+H-H2O]+ 688.63966 267.2
[M+HCOO]- 750.64060 272.0
[M+CH3COO]- 764.65625 289.7
[M+Na-2H]- 726.61707 265.5
[M]+ 705.64185 273.2
[M]- 705.64295 273.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.