CID 9886917

Varespladib methyl

Structural Information

Molecular Formula
C22H22N2O5
SMILES
CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)OC)C(=O)C(=O)N
InChI
InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)
InChIKey
VJYDOJXJUCJUHL-UHFFFAOYSA-N
Compound name
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

26
References

549
Patents

394.15286 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.160136 193.9
[M+Na]+ 417.142078 200.9
[M-H]- 393.145584 200.3
[M+NH4]+ 412.186683 205.8
[M+K]+ 433.116018 197.5
[M+H-H2O]+ 377.150120 184.9
[M+HCOO]- 439.151061 214.9
[M+CH3COO]- 453.166711 225.0
[M+Na-2H]- 415.127526 192.7
[M]+ 394.15231142 200.1
[M]- 394.15340858 200.1
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

patents stripe