CID 497917

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

Structural Information

Molecular Formula
C29H37ClO5
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=C(C=C5)Cl)C
InChI
InChI=1S/C29H37ClO5/c1-17-14-29-15-20(17)7-10-22(29)27(3)12-11-25(35-26(33)19-5-8-21(30)9-6-19)28(4,16-34-18(2)31)23(27)13-24(29)32/h5-6,8-9,20,22-25,32H,1,7,10-16H2,2-4H3/t20-,22-,23?,24-,25+,27-,28+,29-/m0/s1
InChIKey
LZLRZLCMPRDAHP-VZFHRBAASA-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] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.23294 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.24022 220.6
[M+Na]+ 523.22216 225.1
[M-H]- 499.22566 225.2
[M+NH4]+ 518.26676 238.1
[M+K]+ 539.19610 218.5
[M+H-H2O]+ 483.23020 213.8
[M+HCOO]- 545.23114 221.1
[M+CH3COO]- 559.24679 239.6
[M+Na-2H]- 521.20761 216.5
[M]+ 500.23239 219.7
[M]- 500.23349 219.7
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.