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
2
Annotation Hits

0
References

24
Patents

353.1263 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.133576 181.2
[M+Na]+ 376.115518 190.6
[M-H]- 352.119024 187.5
[M+NH4]+ 371.160123 195.1
[M+K]+ 392.089458 187.0
[M+H-H2O]+ 336.123560 173.3
[M+HCOO]- 398.124501 201.8
[M+CH3COO]- 412.140151 214.0
[M+Na-2H]- 374.100966 181.4
[M]+ 353.12575142 188.4
[M]- 353.12684858 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