CID 3010869

(3s,5s,5as,11ar,13bs)-3-(1-hydroxy-1-methyl-ethyl)-5a,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1h-cyclopenta[a]chrysen-5-ol

Structural Information

Molecular Formula
C29H50O2
SMILES
C[C@]12CCCC(C1CCC3C2CCC4[C@]3([C@H](CC5[C@@]4(CC[C@@H]5C(C)(C)O)C)O)C)(C)C
InChI
InChI=1S/C29H50O2/c1-25(2)14-8-15-27(5)19-9-12-23-28(6)16-13-18(26(3,4)31)21(28)17-24(30)29(23,7)20(19)10-11-22(25)27/h18-24,30-31H,8-17H2,1-7H3/t18-,19?,20?,21?,22?,23?,24-,27+,28-,29-/m0/s1
InChIKey
FWDDGDIHVBLWTE-ZCAOFHSISA-N
Compound name
(3S,5S,5aS,11aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.38107 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 213.7
[M+Na]+ 453.37029 217.0
[M-H]- 429.37379 214.4
[M+NH4]+ 448.41489 235.6
[M+K]+ 469.34423 209.5
[M+H-H2O]+ 413.37833 206.8
[M+HCOO]- 475.37927 211.3
[M+CH3COO]- 489.39492 218.3
[M+Na-2H]- 451.35574 210.9
[M]+ 430.38052 204.1
[M]- 430.38162 204.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.