CID 499956

(triacetoxy-hydroxy-tetramethyl-oxo-[?]yl)methyl acetate

Structural Information

Molecular Formula
C28H36O10
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C)OC(=O)C)C)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H36O10/c1-13-9-21-26(23(13)33,37-17(5)31)11-19(12-35-15(3)29)10-20-22-25(7,8)28(22,38-18(6)32)24(36-16(4)30)14(2)27(20,21)34/h9-10,14,20-22,24,34H,11-12H2,1-8H3/t14-,20+,21-,22-,24-,26-,27-,28-/m1/s1
InChIKey
VSCFWFMVIVFMCQ-LSNYQLBGSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-6,13,14-triacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

532.23083 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.23811 209.1
[M+Na]+ 555.22005 216.2
[M-H]- 531.22355 214.5
[M+NH4]+ 550.26465 221.2
[M+K]+ 571.19399 218.3
[M+H-H2O]+ 515.22809 210.1
[M+HCOO]- 577.22903 215.4
[M+CH3COO]- 591.24468 247.0
[M+Na-2H]- 553.20550 208.6
[M]+ 532.23028 220.1
[M]- 532.23138 220.1
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.