CID 497921

[acetoxymethyl-dimethyl-(4-methylbenzoyl)oxy-methylene-[?]yl] 4-methylbenzoate

Structural Information

Molecular Formula
C38H46O6
SMILES
CC1=CC=C(C=C1)C(=O)O[C@@H]2CC[C@]3([C@@H]4CC[C@H]5C[C@]4(CC5=C)[C@H](CC3[C@@]2(C)COC(=O)C)OC(=O)C6=CC=C(C=C6)C)C
InChI
InChI=1S/C38H46O6/c1-23-7-11-27(12-8-23)34(40)43-32-17-18-36(5)30-16-15-29-21-38(30,20-25(29)3)33(19-31(36)37(32,6)22-42-26(4)39)44-35(41)28-13-9-24(2)10-14-28/h7-14,29-33H,3,15-22H2,1-2,4-6H3/t29-,30-,31?,32+,33-,36-,37+,38-/m0/s1
InChIKey
ULLXFHZCCURYAI-XLNOWYNRSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-5,9-dimethyl-2-(4-methylbenzoyl)oxy-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.32947 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.33675 246.9
[M+Na]+ 621.31869 248.1
[M-H]- 597.32219 254.5
[M+NH4]+ 616.36329 258.8
[M+K]+ 637.29263 243.6
[M+H-H2O]+ 581.32673 235.8
[M+HCOO]- 643.32767 250.0
[M+CH3COO]- 657.34332 262.9
[M+Na-2H]- 619.30414 239.5
[M]+ 598.32892 245.5
[M]- 598.33002 245.5
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.