CID 490366

3-acetoxynorlupen-2-one

Structural Information

Molecular Formula
C31H50O3
SMILES
CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C
InChI
InChI=1S/C31H50O3/c1-19(32)21-11-14-28(5)17-18-30(7)22(26(21)28)9-10-24-29(6)15-13-25(34-20(2)33)27(3,4)23(29)12-16-31(24,30)8/h21-26H,9-18H2,1-8H3/t21-,22+,23-,24+,25-,26+,28+,29-,30+,31+/m0/s1
InChIKey
CACUJZIALZRTTC-VOAUEXJWSA-N
Compound name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.376 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.38328 217.0
[M+Na]+ 493.36522 220.8
[M-H]- 469.36872 219.9
[M+NH4]+ 488.40982 240.0
[M+K]+ 509.33916 214.7
[M+H-H2O]+ 453.37326 209.1
[M+HCOO]- 515.37420 216.9
[M+CH3COO]- 529.38985 241.9
[M+Na-2H]- 491.35067 212.3
[M]+ 470.37545 211.1
[M]- 470.37655 211.1
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.