CID 3055597

72619-41-1

Structural Information

Molecular Formula
C21H22O6
SMILES
CC(C1=CC2=C(C=C1)OC3=CC=CC=C3CC2=O)C(=O)OCCOCCO
InChI
InChI=1S/C21H22O6/c1-14(21(24)26-11-10-25-9-8-22)15-6-7-20-17(12-15)18(23)13-16-4-2-3-5-19(16)27-20/h2-7,12,14,22H,8-11,13H2,1H3
InChIKey
AQVIMIDPDJTEOW-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethoxy)ethyl 2-(5-oxo-6H-benzo[b][1]benzoxepin-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

370.14163 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 182.1
[M+Na]+ 393.13085 186.5
[M-H]- 369.13435 187.5
[M+NH4]+ 388.17545 193.5
[M+K]+ 409.10479 189.6
[M+H-H2O]+ 353.13889 176.4
[M+HCOO]- 415.13983 197.6
[M+CH3COO]- 429.15548 215.8
[M+Na-2H]- 391.11630 185.4
[M]+ 370.14108 184.8
[M]- 370.14218 184.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe