CID 172429305

Chebi:232477

Structural Information

Molecular Formula
C38H62O8
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)C)C)C)C
InChI
InChI=1S/C38H62O8/c1-20(2)22-10-13-28-35(22,6)16-17-37(8)24-11-12-27-34(4,5)32(46-33-31(43)30(42)29(41)26(19-39)45-33)25(44-21(3)40)18-36(27,7)23(24)14-15-38(28,37)9/h20,22,25-33,39,41-43H,10-19H2,1-9H3/t22-,25-,26-,27+,28-,29-,30+,31-,32+,33+,35-,36-,37-,38+/m1/s1
InChIKey
JHPRINUVFRMYDG-XCURSTFZSA-N
Compound name
[(3R,3aR,5aS,7aR,9R,10R,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.44446 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.45174 252.1
[M+Na]+ 669.43368 253.5
[M-H]- 645.43718 252.7
[M+NH4]+ 664.47828 264.2
[M+K]+ 685.40762 251.5
[M+H-H2O]+ 629.44172 246.3
[M+HCOO]- 691.44266 241.2
[M+CH3COO]- 705.45831 269.7
[M+Na-2H]- 667.41913 245.1
[M]+ 646.44391 248.4
[M]- 646.44501 248.4
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.