CID 25202798

Terpentecin

Structural Information

Molecular Formula
C20H28O6
SMILES
C[C@@H]1C(C(=O)[C@]2(C([C@]1(C)C[C@H]([C@@]3(CO3)C(=O)C=O)O)CCC=C2C)C)O
InChI
InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13?,14-,16?,18-,19-,20+/m1/s1
InChIKey
ISTOHHFNKVUOKP-HYPWIQCWSA-N
Compound name
2-[(2S)-2-[(1R)-2-[(1S,2S,4aS)-3-hydroxy-1,2,4a,5-tetramethyl-4-oxo-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-1-hydroxyethyl]oxiran-2-yl]-2-oxoacetaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

1577
Patents

364.1886 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19588 183.9
[M+Na]+ 387.17782 194.2
[M+NH4]+ 382.22242 193.7
[M+K]+ 403.15176 187.0
[M-H]- 363.18132 192.8
[M+Na-2H]- 385.16327 190.6
[M]+ 364.18805 189.3
[M]- 364.18915 189.3
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.