CID 129905057

(1r,3ar,5ar,5br,7r,7ar,11ar,11br,13ar,13bs)-1-(1-hydroxy-1-methyl-ethyl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1h-cyclopenta[a]chrysene-7,9,9-triol

Structural Information

Molecular Formula
C30H52O4
SMILES
C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(C([C@@H]5[C@@H](C[C@]4([C@@]3(CC2)C)C)O)(C)C)(O)O)C)C(C)(C)O
InChI
InChI=1S/C30H52O4/c1-24(2)23-20(31)17-29(8)21(27(23,6)14-16-30(24,33)34)10-9-19-22-18(25(3,4)32)11-12-26(22,5)13-15-28(19,29)7/h18-23,31-34H,9-17H2,1-8H3/t18-,19-,20-,21-,22-,23+,26-,27-,28-,29-/m1/s1
InChIKey
PYQKGRJGKYLVIF-IFQAEHBESA-N
Compound name
(1R,3aR,5aR,5bR,7R,7aR,11aR,11bR,13aR,13bS)-1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-7,9,9-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.38657 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.39385 219.8
[M+Na]+ 499.37579 225.3
[M-H]- 475.37929 218.5
[M+NH4]+ 494.42039 242.5
[M+K]+ 515.34973 218.5
[M+H-H2O]+ 459.38383 215.0
[M+HCOO]- 521.38477 214.5
[M+CH3COO]- 535.40042 235.0
[M+Na-2H]- 497.36124 220.0
[M]+ 476.38602 213.0
[M]- 476.38712 213.0
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.