CID 497919

(acetoxymethyl-hydroxy-dimethyl-methylene-[?]yl) 1,3-benzodioxole-5-carboxylate

Structural Information

Molecular Formula
C30H38O7
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=CC6=C(C=C5)OCO6)C
InChI
InChI=1S/C30H38O7/c1-17-13-30-14-20(17)6-8-23(30)28(3)10-9-26(29(4,15-34-18(2)31)24(28)12-25(30)32)37-27(33)19-5-7-21-22(11-19)36-16-35-21/h5,7,11,20,23-26,32H,1,6,8-10,12-16H2,2-4H3/t20-,23-,24?,25-,26+,28-,29+,30-/m0/s1
InChIKey
QLGMOLCFDUDDQB-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] 1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.26175 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.26903 219.7
[M+Na]+ 533.25097 222.7
[M-H]- 509.25447 226.1
[M+NH4]+ 528.29557 235.3
[M+K]+ 549.22491 220.1
[M+H-H2O]+ 493.25901 213.4
[M+HCOO]- 555.25995 221.2
[M+CH3COO]- 569.27560 225.2
[M+Na-2H]- 531.23642 216.0
[M]+ 510.26120 219.0
[M]- 510.26230 219.0
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.