CID 172429313

2alpha-hydroxyismotiol-19-one

Structural Information

Molecular Formula
C30H48O3
SMILES
CC(C)[C@H]1CC(=O)[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)O)C)C)C)C
InChI
InChI=1S/C30H48O3/c1-17(2)20-15-21(31)24-27(20,5)13-14-29(7)19-9-10-23-26(3,4)25(33)22(32)16-28(23,6)18(19)11-12-30(24,29)8/h17,20,22-25,32-33H,9-16H2,1-8H3/t20-,22-,23+,24-,25+,27-,28-,29-,30+/m1/s1
InChIKey
LZDDGYHUNCWDEN-LQRXHHGVSA-N
Compound name
(3R,3aR,5aS,7aR,9R,10R,11aS,13aS,13bR)-9,10-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-3,4,5,6,7,7a,9,10,11,12,13,13b-dodecahydro-2H-cyclopenta[a]chrysen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.36035 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 212.1
[M+Na]+ 479.34957 218.4
[M-H]- 455.35307 213.9
[M+NH4]+ 474.39417 235.3
[M+K]+ 495.32351 211.2
[M+H-H2O]+ 439.35761 205.7
[M+HCOO]- 501.35855 211.7
[M+CH3COO]- 515.37420 217.9
[M+Na-2H]- 477.33502 208.6
[M]+ 456.35980 206.5
[M]- 456.36090 206.5
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.