CID 3055598

2-(2-hydroxyethoxy)ethyl dl-2-(8-methyl-10,11-dihydro-11-oxodibenz(b,f)oxepin-2-yl)propionate

Structural Information

Molecular Formula
C22H24O6
SMILES
CC1=CC2=C(C=C1)OC3=C(C=C(C=C3)C(C)C(=O)OCCOCCO)C(=O)C2
InChI
InChI=1S/C22H24O6/c1-14-3-5-20-17(11-14)13-19(24)18-12-16(4-6-21(18)28-20)15(2)22(25)27-10-9-26-8-7-23/h3-6,11-12,15,23H,7-10,13H2,1-2H3
InChIKey
DYDRMBNWRJVVFB-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethoxy)ethyl 2-(8-methyl-5-oxo-6H-benzo[b][1]benzoxepin-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

384.1573 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16458 186.6
[M+Na]+ 407.14652 191.4
[M-H]- 383.15002 192.2
[M+NH4]+ 402.19112 197.8
[M+K]+ 423.12046 194.5
[M+H-H2O]+ 367.15456 180.9
[M+HCOO]- 429.15550 201.7
[M+CH3COO]- 443.17115 219.8
[M+Na-2H]- 405.13197 188.7
[M]+ 384.15675 190.0
[M]- 384.15785 190.0
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