CID 461954

Chembl177159

Structural Information

Molecular Formula
C19H18O4
SMILES
C1[C@@H]([C@H](C(=O)O1)CC2=CC=CC=C2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C19H18O4/c20-19-16(9-13-4-2-1-3-5-13)15(11-21-19)8-14-6-7-17-18(10-14)23-12-22-17/h1-7,10,15-16H,8-9,11-12H2/t15-,16+/m0/s1
InChIKey
WDUXXSGIDJMTQX-JKSUJKDBSA-N
Compound name
(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-benzyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.1205 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 170.2
[M+Na]+ 333.10972 177.3
[M-H]- 309.11322 182.7
[M+NH4]+ 328.15432 185.1
[M+K]+ 349.08366 176.6
[M+H-H2O]+ 293.11776 164.6
[M+HCOO]- 355.11870 189.4
[M+CH3COO]- 369.13435 182.6
[M+Na-2H]- 331.09517 172.2
[M]+ 310.11995 172.6
[M]- 310.12105 172.6
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.