CID 21578886

(1r,3ar,5ar,5br,7ar,11as,11br,12r,13ar,13br)-12-hydroxy-1-isopropenyl-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]chrysen-9-one

Structural Information

Molecular Formula
C30H48O2
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@H]([C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)O)C
InChI
InChI=1S/C30H48O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h19-22,24-25,31H,1,9-17H2,2-8H3/t19-,20+,21+,22-,24+,25+,27+,28-,29+,30+/m0/s1
InChIKey
XRTGGEDZRXMTSN-UNFHKAPWSA-N
Compound name
(1R,3aR,5aR,5bR,7aR,11aS,11bR,12R,13aR,13bR)-12-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.36542 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 209.6
[M+Na]+ 463.35464 214.8
[M-H]- 439.35814 211.9
[M+NH4]+ 458.39924 233.5
[M+K]+ 479.32858 206.8
[M+H-H2O]+ 423.36268 202.1
[M+HCOO]- 485.36362 209.2
[M+CH3COO]- 499.37927 215.2
[M+Na-2H]- 461.34009 205.2
[M]+ 440.36487 201.3
[M]- 440.36597 201.3
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.