CID 454881

24-methylenelanost-7,9(11)-diene-3-.beta.-,15-.alpha.-diol

Structural Information

Molecular Formula
C31H50O2
SMILES
CC(C)C(=C)CCC(C)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O
InChI
InChI=1S/C31H50O2/c1-19(2)20(3)10-11-21(4)24-18-27(33)31(9)23-12-13-25-28(5,6)26(32)15-16-29(25,7)22(23)14-17-30(24,31)8/h12,14,19,21,24-27,32-33H,3,10-11,13,15-18H2,1-2,4-9H3/t21?,24-,25+,26+,27+,29-,30-,31-/m1/s1
InChIKey
MJRURUDEESYVHI-RZRNWKEFSA-N
Compound name
(3S,5R,10S,13R,14R,15S,17R)-4,4,10,13,14-pentamethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.38107 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.38835 215.5
[M+Na]+ 477.37029 219.6
[M-H]- 453.37379 216.5
[M+NH4]+ 472.41489 236.0
[M+K]+ 493.34423 212.8
[M+H-H2O]+ 437.37833 210.8
[M+HCOO]- 499.37927 217.6
[M+CH3COO]- 513.39492 238.4
[M+Na-2H]- 475.35574 209.5
[M]+ 454.38052 211.7
[M]- 454.38162 211.7
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.