CID 497911

(acetoxymethyl-hydroxy-dimethyl-methylene-[?]yl) 2-methoxybenzoate

Structural Information

Molecular Formula
C30H40O6
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)O)C)OC(=O)C5=CC=CC=C5OC)C
InChI
InChI=1S/C30H40O6/c1-18-15-30-16-20(18)10-11-23(30)28(3)13-12-26(36-27(33)21-8-6-7-9-22(21)34-5)29(4,17-35-19(2)31)24(28)14-25(30)32/h6-9,20,23-26,32H,1,10-17H2,2-5H3/t20-,23-,24?,25-,26+,28-,29+,30-/m0/s1
InChIKey
PQSKTGNMCFRJKW-UBWJSLMOSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-hydroxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.2825 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.28978 221.1
[M+Na]+ 519.27172 223.9
[M-H]- 495.27522 225.3
[M+NH4]+ 514.31632 237.6
[M+K]+ 535.24566 219.5
[M+H-H2O]+ 479.27976 213.3
[M+HCOO]- 541.28070 225.4
[M+CH3COO]- 555.29635 241.3
[M+Na-2H]- 517.25717 217.4
[M]+ 496.28195 219.6
[M]- 496.28305 219.6
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.