CID 497909

[acetoxymethyl-(4-cyanobenzoyl)oxy-dimethyl-methylene-[?]yl] 4-cyanobenzoate

Structural Information

Molecular Formula
C38H40N2O6
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)C#N)C)OC(=O)C6=CC=C(C=C6)C#N)C
InChI
InChI=1S/C38H40N2O6/c1-23-18-38-19-29(23)13-14-30(38)36(3)16-15-32(45-34(42)27-9-5-25(20-39)6-10-27)37(4,22-44-24(2)41)31(36)17-33(38)46-35(43)28-11-7-26(21-40)8-12-28/h5-12,29-33H,1,13-19,22H2,2-4H3/t29-,30-,31?,32+,33-,36-,37+,38-/m0/s1
InChIKey
RRHONFVNXOYJQF-XLNOWYNRSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-(4-cyanobenzoyl)oxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-cyanobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.28864 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.29592 243.5
[M+Na]+ 643.27786 253.8
[M-H]- 619.28136 248.5
[M+NH4]+ 638.32246 251.1
[M+K]+ 659.25180 235.9
[M+H-H2O]+ 603.28590 227.2
[M+HCOO]- 665.28684 243.5
[M+CH3COO]- 679.30249 267.3
[M+Na-2H]- 641.26331 236.8
[M]+ 620.28809 234.7
[M]- 620.28919 234.7
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.