CID 44922

Brn 1330226

Structural Information

Molecular Formula
C22H22O6
SMILES
CC1(OCC(O1)COC(=O)CC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4CO3)C
InChI
InChI=1S/C22H22O6/c1-22(2)27-13-16(28-22)12-26-20(23)10-14-7-8-18-19(9-14)25-11-15-5-3-4-6-17(15)21(18)24/h3-9,16H,10-13H2,1-2H3
InChIKey
MEEAPNCGAKISDY-UHFFFAOYSA-N
Compound name
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.14163 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14891 187.4
[M+Na]+ 405.13085 193.8
[M-H]- 381.13435 198.6
[M+NH4]+ 400.17545 200.0
[M+K]+ 421.10479 196.8
[M+H-H2O]+ 365.13889 182.1
[M+HCOO]- 427.13983 202.2
[M+CH3COO]- 441.15548 197.9
[M+Na-2H]- 403.11630 190.5
[M]+ 382.14108 190.0
[M]- 382.14218 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

literature stripe

Patent stripe

No patent data available for this compound.