CID 168664528

Hederagenin-28-ethyl ester

Structural Information

Molecular Formula
C32H52O4
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C32H52O4/c1-8-36-26(35)32-17-15-27(2,3)19-22(32)21-9-10-24-28(4)13-12-25(34)29(5,20-33)23(28)11-14-31(24,7)30(21,6)16-18-32/h9,22-25,33-34H,8,10-20H2,1-7H3/t22?,23?,24?,25-,28-,29-,30+,31+,32-/m0/s1
InChIKey
BIDWZLRBSOJLMG-ZFALADRASA-N
Compound name
ethyl (4aS,6aS,6bR,9R,10S,12aR)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.38657 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.39385 223.5
[M+Na]+ 523.37579 227.5
[M-H]- 499.37929 223.8
[M+NH4]+ 518.42039 243.9
[M+K]+ 539.34973 222.0
[M+H-H2O]+ 483.38383 213.6
[M+HCOO]- 545.38477 220.2
[M+CH3COO]- 559.40042 242.4
[M+Na-2H]- 521.36124 222.8
[M]+ 500.38602 217.7
[M]- 500.38712 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.