CID 497903

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

Structural Information

Molecular Formula
C29H38O5
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=C5)C
InChI
InChI=1S/C29H38O5/c1-18-15-29-16-21(18)10-11-22(29)27(3)13-12-25(34-26(32)20-8-6-5-7-9-20)28(4,17-33-19(2)30)23(27)14-24(29)31/h5-9,21-25,31H,1,10-17H2,2-4H3/t21-,22-,23?,24-,25+,27-,28+,29-/m0/s1
InChIKey
WGOBVOHLFZLOCK-XLOBCQGCSA-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.2719 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.27918 215.8
[M+Na]+ 489.26112 218.4
[M-H]- 465.26462 219.9
[M+NH4]+ 484.30572 233.3
[M+K]+ 505.23506 213.1
[M+H-H2O]+ 449.26916 207.6
[M+HCOO]- 511.27010 220.3
[M+CH3COO]- 525.28575 235.0
[M+Na-2H]- 487.24657 212.3
[M]+ 466.27135 211.9
[M]- 466.27245 211.9
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.