CID 71594913

(3s,6ar,6br,8as,14br)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-ol

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@@]12CC[C@]3(CCC(C=C3C1CCC4[C@]2(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C)CO
InChI
InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h18,20,22-24,31-32H,8-17,19H2,1-7H3/t20?,22?,23?,24-,27-,28+,29+,30+/m0/s1
InChIKey
AGSHKZHSGTVPDS-ZEAHJYHMSA-N
Compound name
(3S,6aR,6bR,8aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.38107 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 211.2
[M+Na]+ 465.37029 216.5
[M-H]- 441.37379 212.4
[M+NH4]+ 460.41489 234.3
[M+K]+ 481.34423 209.5
[M+H-H2O]+ 425.37833 200.6
[M+HCOO]- 487.37927 209.5
[M+CH3COO]- 501.39492 216.1
[M+Na-2H]- 463.35574 211.2
[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.