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 192.3
[M+Na]+ 405.13085 202.8
[M+NH4]+ 400.17545 199.5
[M+K]+ 421.10479 198.4
[M-H]- 381.13435 198.4
[M+Na-2H]- 403.11630 195.2
[M]+ 382.14108 195.7
[M]- 382.14218 195.7
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.