CID 128571

Indomethacin-nhs

Structural Information

Molecular Formula
C23H19ClN2O6
SMILES
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)ON4C(=O)CCC4=O
InChI
InChI=1S/C23H19ClN2O6/c1-13-17(12-22(29)32-26-20(27)9-10-21(26)28)18-11-16(31-2)7-8-19(18)25(13)23(30)14-3-5-15(24)6-4-14/h3-8,11H,9-10,12H2,1-2H3
InChIKey
UBRFPULIXPNAAL-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

454.09317 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.10045 204.3
[M+Na]+ 477.08239 214.3
[M-H]- 453.08589 214.1
[M+NH4]+ 472.12699 215.8
[M+K]+ 493.05633 209.4
[M+H-H2O]+ 437.09043 196.1
[M+HCOO]- 499.09137 219.1
[M+CH3COO]- 513.10702 230.1
[M+Na-2H]- 475.06784 199.4
[M]+ 454.09262 213.1
[M]- 454.09372 213.1
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