CID 417947

Nsc96596

Structural Information

Molecular Formula
C22H22O6
SMILES
CCOC(=O)C(C)(C(=O)OCC)C1(C2=CC=CC=C2C(=O)O1)C3=CC=CC=C3
InChI
InChI=1S/C22H22O6/c1-4-26-19(24)21(3,20(25)27-5-2)22(15-11-7-6-8-12-15)17-14-10-9-13-16(17)18(23)28-22/h6-14H,4-5H2,1-3H3
InChIKey
NIGGDKQWLJRTSZ-UHFFFAOYSA-N
Compound name
diethyl 2-methyl-2-(3-oxo-1-phenyl-2-benzofuran-1-yl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.14163 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14891 189.8
[M+Na]+ 405.13085 196.1
[M-H]- 381.13435 197.9
[M+NH4]+ 400.17545 204.5
[M+K]+ 421.10479 195.1
[M+H-H2O]+ 365.13889 183.2
[M+HCOO]- 427.13983 207.8
[M+CH3COO]- 441.15548 216.6
[M+Na-2H]- 403.11630 193.1
[M]+ 382.14108 196.2
[M]- 382.14218 196.2
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

No patent data available for this compound.