CID 14313615

(1r,3ar,5ar,5br,7ar,9s,11as,11br,12r,13ar,13br)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,12-diol

Structural Information

Molecular Formula
C30H50O2
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@H]([C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)O)C
InChI
InChI=1S/C30H50O2/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/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23-,24+,25+,27+,28-,29+,30+/m0/s1
InChIKey
CTSXUIWIOTUWDC-HWCYQCNYSA-N
Compound name
(1R,3aR,5aR,5bR,7aR,9S,11aS,11bR,12R,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 212.2
[M+Na]+ 465.37029 217.0
[M-H]- 441.37379 213.2
[M+NH4]+ 460.41489 235.6
[M+K]+ 481.34423 208.8
[M+H-H2O]+ 425.37833 205.3
[M+HCOO]- 487.37927 210.2
[M+CH3COO]- 501.39492 217.2
[M+Na-2H]- 463.35574 207.5
[M]+ 442.38052 203.1
[M]- 442.38162 203.1
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.