CID 11347895

Ssr128129e

Structural Information

Molecular Formula
C18H16N2O4
SMILES
CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)O
InChI
InChI=1S/C18H16N2O4/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23/h3-9H,19H2,1-2H3,(H,22,23)
InChIKey
SNMCWIDCSPHZRD-UHFFFAOYSA-N
Compound name
2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

322
Patents

324.111 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11828 173.9
[M+Na]+ 347.10022 183.5
[M-H]- 323.10372 180.0
[M+NH4]+ 342.14482 188.6
[M+K]+ 363.07416 179.4
[M+H-H2O]+ 307.10826 166.2
[M+HCOO]- 369.10920 195.5
[M+CH3COO]- 383.12485 210.6
[M+Na-2H]- 345.08567 174.6
[M]+ 324.11045 177.4
[M]- 324.11155 177.4
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