CID 71912

Duometacin

Structural Information

Molecular Formula
C20H19NO5
SMILES
CC1=C(C2=C(N1CC(=O)O)C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H19NO5/c1-12-19(20(24)13-4-6-14(25-2)7-5-13)16-9-8-15(26-3)10-17(16)21(12)11-18(22)23/h4-10H,11H2,1-3H3,(H,22,23)
InChIKey
NWNBRKHCXIQLDT-UHFFFAOYSA-N
Compound name
2-[6-methoxy-3-(4-methoxybenzoyl)-2-methylindol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

353.1263 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13358 181.2
[M+Na]+ 376.11552 190.6
[M-H]- 352.11902 187.5
[M+NH4]+ 371.16012 195.1
[M+K]+ 392.08946 187.0
[M+H-H2O]+ 336.12356 173.3
[M+HCOO]- 398.12450 201.8
[M+CH3COO]- 412.14015 214.0
[M+Na-2H]- 374.10097 181.4
[M]+ 353.12575 188.4
[M]- 353.12685 188.4
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

patents stripe