CID 497904

(acetoxymethyl-benzoyloxy-dimethyl-methylene-[?]yl) benzoate

Structural Information

Molecular Formula
C36H42O6
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)OC(=O)C5=CC=CC=C5)C)OC(=O)C6=CC=CC=C6)C
InChI
InChI=1S/C36H42O6/c1-23-20-36-21-27(23)15-16-28(36)34(3)18-17-30(41-32(38)25-11-7-5-8-12-25)35(4,22-40-24(2)37)29(34)19-31(36)42-33(39)26-13-9-6-10-14-26/h5-14,27-31H,1,15-22H2,2-4H3/t27-,28-,29?,30+,31-,34-,35+,36-/m0/s1
InChIKey
RDZYZZFDFGSVRG-RJWQWDICSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-benzoyloxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.29816 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.30544 240.8
[M+Na]+ 593.28738 241.3
[M-H]- 569.29088 248.3
[M+NH4]+ 588.33198 253.4
[M+K]+ 609.26132 236.7
[M+H-H2O]+ 553.29542 229.3
[M+HCOO]- 615.29636 244.8
[M+CH3COO]- 629.31201 254.8
[M+Na-2H]- 591.27283 235.1
[M]+ 570.29761 237.9
[M]- 570.29871 237.9
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.