CID 171990464

6-oxo-tolypodiol

Structural Information

Molecular Formula
C28H38O5
SMILES
C[C@]12CC[C@H]3[C@]([C@@H]1CC4=C(O2)C=CC(=C4)C(=O)OC)(CC(=O)[C@@H]5[C@@]3([C@@H](CCC5(C)C)O)C)C
InChI
InChI=1S/C28H38O5/c1-25(2)11-10-22(30)28(5)20-9-12-27(4)21(26(20,3)15-18(29)23(25)28)14-17-13-16(24(31)32-6)7-8-19(17)33-27/h7-8,13,20-23,30H,9-12,14-15H2,1-6H3/t20-,21-,22+,23-,26+,27-,28-/m0/s1
InChIKey
XKVHAXVCDUXFRZ-QPOAJIOVSA-N
Compound name
methyl (1R,2S,11S,14S,15R,16R,20S)-16-hydroxy-1,11,15,19,19-pentamethyl-21-oxo-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.2719 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.27918 207.8
[M+Na]+ 477.26112 214.2
[M-H]- 453.26462 211.8
[M+NH4]+ 472.30572 226.2
[M+K]+ 493.23506 210.9
[M+H-H2O]+ 437.26916 198.1
[M+HCOO]- 499.27010 209.8
[M+CH3COO]- 513.28575 214.4
[M+Na-2H]- 475.24657 209.5
[M]+ 454.27135 205.7
[M]- 454.27245 205.7
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.