CID 42608308

8(26),14(27)-onoceradiene-3beta,21alpha-diol

Structural Information

Molecular Formula
C31H52O2
SMILES
C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@]3(C(=C)CC[C@@H]4[C@@]3(CCC(C4(C)C)O)C)C)(C)C)O
InChI
InChI=1S/C31H52O2/c1-20-10-12-23-27(3,4)25(32)15-17-29(23,7)22(20)14-18-30(8)21(2)11-13-24-28(5,6)26(33)16-19-31(24,30)9/h22-26,32-33H,1-2,10-19H2,3-9H3/t22-,23-,24-,25-,26?,29+,30-,31-/m0/s1
InChIKey
LZCBSDCEOLCIOF-MLMKHFPESA-N
Compound name
(4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a,5-tetramethyl-6-methylidene-2,3,4,7,8,8a-hexahydronaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

456.39673 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.40401 209.4
[M+Na]+ 479.38595 213.8
[M-H]- 455.38945 212.3
[M+NH4]+ 474.43055 229.0
[M+K]+ 495.35989 207.2
[M+H-H2O]+ 439.39399 202.7
[M+HCOO]- 501.39493 210.1
[M+CH3COO]- 515.41058 237.6
[M+Na-2H]- 477.37140 205.4
[M]+ 456.39618 200.9
[M]- 456.39728 200.9
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

patents stripe