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]+ 477.393846 219.8
[M+Na]+ 499.375788 225.3
[M-H]- 475.379294 218.5
[M+NH4]+ 494.420393 242.5
[M+K]+ 515.349728 218.5
[M+H-H2O]+ 459.383830 215.0
[M+HCOO]- 521.384771 214.5
[M+CH3COO]- 535.400421 235.0
[M+Na-2H]- 497.361236 220.0
[M]+ 476.38602142 213.0
[M]- 476.38711858 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.