CID 213220

Ru 4478

Structural Information

Molecular Formula
C20H19NO4
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(N(C3=C2C=CC(=C3)OC)CC(=O)O)C
InChI
InChI=1S/C20H19NO4/c1-12-4-6-14(7-5-12)20(24)19-13(2)21(11-18(22)23)17-10-15(25-3)8-9-16(17)19/h4-10H,11H2,1-3H3,(H,22,23)
InChIKey
UJYPOZBCLOBLQK-UHFFFAOYSA-N
Compound name
2-[6-methoxy-2-methyl-3-(4-methylbenzoyl)indol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

337.1314 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.138676 178.4
[M+Na]+ 360.120618 188.1
[M-H]- 336.124124 184.7
[M+NH4]+ 355.165223 193.2
[M+K]+ 376.094558 183.7
[M+H-H2O]+ 320.128660 170.7
[M+HCOO]- 382.129601 198.9
[M+CH3COO]- 396.145251 211.8
[M+Na-2H]- 358.106066 178.5
[M]+ 337.13085142 184.3
[M]- 337.13194858 184.3
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