CID 497918

[acetoxymethyl-(4-chlorobenzoyl)oxy-dimethyl-methylene-[?]yl] 4-chlorobenzoate

Structural Information

Molecular Formula
C36H40Cl2O6
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=C(C=C5)Cl)C)OC(=O)C6=CC=C(C=C6)Cl)C
InChI
InChI=1S/C36H40Cl2O6/c1-21-18-36-19-25(21)9-14-28(36)34(3)16-15-30(43-32(40)23-5-10-26(37)11-6-23)35(4,20-42-22(2)39)29(34)17-31(36)44-33(41)24-7-12-27(38)13-8-24/h5-8,10-13,25,28-31H,1,9,14-20H2,2-4H3/t25-,28-,29?,30+,31-,34-,35+,36-/m0/s1
InChIKey
JILKSFXXLLUSIW-NWJSURDKSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-(4-chlorobenzoyl)oxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.2202 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.22748 248.4
[M+Na]+ 661.20942 252.3
[M-H]- 637.21292 256.2
[M+NH4]+ 656.25402 260.7
[M+K]+ 677.18336 246.1
[M+H-H2O]+ 621.21746 239.4
[M+HCOO]- 683.21840 244.2
[M+CH3COO]- 697.23405 252.0
[M+Na-2H]- 659.19487 241.5
[M]+ 638.21965 251.2
[M]- 638.22075 251.2
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.