CID 59069527

Schembl2116966

Structural Information

Molecular Formula
C18H16FN3O4
SMILES
CC1=C(NC(=C1C(=O)NCC(=O)O)C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O
InChI
InChI=1S/C18H16FN3O4/c1-8-14(21-9(2)16(8)18(26)20-7-15(23)24)6-12-11-5-10(19)3-4-13(11)22-17(12)25/h3-6,21H,7H2,1-2H3,(H,20,26)(H,22,25)(H,23,24)/b12-6-
InChIKey
PCPTUYGTADXVFI-SDQBBNPISA-N
Compound name
2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

357.1125 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.11978 182.4
[M+Na]+ 380.10172 190.4
[M-H]- 356.10522 183.6
[M+NH4]+ 375.14632 195.1
[M+K]+ 396.07566 184.0
[M+H-H2O]+ 340.10976 175.1
[M+HCOO]- 402.11070 197.6
[M+CH3COO]- 416.12635 211.4
[M+Na-2H]- 378.08717 177.9
[M]+ 357.11195 179.7
[M]- 357.11305 179.7
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

No patent data available for this compound.