CID 101280158

(3r,3ar,5ar,5br,7ar,9r,10r,11as,13as,13br)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-9,10-diol

Structural Information

Molecular Formula
C30H50O2
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C)C
InChI
InChI=1S/C30H50O2/c1-18(2)19-9-12-24-27(19,5)15-16-29(7)21-10-11-23-26(3,4)25(32)22(31)17-28(23,6)20(21)13-14-30(24,29)8/h13,18-19,21-25,31-32H,9-12,14-17H2,1-8H3/t19-,21+,22-,23+,24-,25+,27-,28-,29-,30+/m1/s1
InChIKey
VYOJOVGFTDBXJG-HMVWIYFXSA-N
Compound name
(3R,3aR,5aR,5bR,7aR,9R,10R,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-9,10-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.388346 212.3
[M+Na]+ 465.370288 217.7
[M-H]- 441.373794 213.8
[M+NH4]+ 460.414893 235.9
[M+K]+ 481.344228 210.0
[M+H-H2O]+ 425.378330 205.1
[M+HCOO]- 487.379271 211.6
[M+CH3COO]- 501.394921 217.7
[M+Na-2H]- 463.355736 208.4
[M]+ 442.38052142 205.3
[M]- 442.38161858 205.3
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.