CID 514123

Chembl16313

Structural Information

Molecular Formula
C18H17N3O4
SMILES
CCC(=O)C1=C(N(C2=C1C=CC(=C2)NC(=O)NC3=CC=CC=C3)O)O
InChI
InChI=1S/C18H17N3O4/c1-2-15(22)16-13-9-8-12(10-14(13)21(25)17(16)23)20-18(24)19-11-6-4-3-5-7-11/h3-10,23,25H,2H2,1H3,(H2,19,20,24)
InChIKey
ORFUKKLWBBRHAW-UHFFFAOYSA-N
Compound name
1-(1,2-dihydroxy-3-propanoylindol-6-yl)-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.12192 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12920 176.6
[M+Na]+ 362.11114 184.0
[M-H]- 338.11464 181.5
[M+NH4]+ 357.15574 189.7
[M+K]+ 378.08508 179.5
[M+H-H2O]+ 322.11918 168.5
[M+HCOO]- 384.12012 198.4
[M+CH3COO]- 398.13577 211.7
[M+Na-2H]- 360.09659 179.4
[M]+ 339.12137 178.1
[M]- 339.12247 178.1
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.