CID 49768143

(diacetoxy-trihydroxy-tetramethyl-[?]yl)methyl acetate

Structural Information

Molecular Formula
C26H36O9
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C([C@@H]([C@]4(CC(=C3)COC(=O)C)O)O)C)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C26H36O9/c1-12-8-19-24(31,21(12)30)10-17(11-33-14(3)27)9-18-20-23(6,7)26(20,35-16(5)29)22(34-15(4)28)13(2)25(18,19)32/h8-9,13,18-22,30-32H,10-11H2,1-7H3/t13-,18+,19-,20-,21+,22-,24-,25-,26-/m1/s1
InChIKey
FMEGCBUAXROEDC-JSIOFDBFSA-N
Compound name
[(1S,2S,5S,6R,10S,11R,13S,14R,15R)-13,14-diacetyloxy-1,5,6-trihydroxy-4,12,12,15-tetramethyl-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

1
References

0
Patents

492.23593 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.24321 202.7
[M+Na]+ 515.22515 209.9
[M-H]- 491.22865 206.1
[M+NH4]+ 510.26975 215.3
[M+K]+ 531.19909 210.9
[M+H-H2O]+ 475.23319 203.6
[M+HCOO]- 537.23413 207.4
[M+CH3COO]- 551.24978 237.5
[M+Na-2H]- 513.21060 202.7
[M]+ 492.23538 210.6
[M]- 492.23648 210.6
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.