CID 514125

Chembl16887

Structural Information

Molecular Formula
C19H17N3O6
SMILES
CCC(=O)C1=C(N(C2=C1C=CC(=C2)NC(=O)NC3=CC=CC(=C3)C(=O)O)O)O
InChI
InChI=1S/C19H17N3O6/c1-2-15(23)16-13-7-6-12(9-14(13)22(28)17(16)24)21-19(27)20-11-5-3-4-10(8-11)18(25)26/h3-9,24,28H,2H2,1H3,(H,25,26)(H2,20,21,27)
InChIKey
QDLBIAXQKXJDGG-UHFFFAOYSA-N
Compound name
3-[(1,2-dihydroxy-3-propanoylindol-6-yl)carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

383.11172 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11900 185.4
[M+Na]+ 406.10094 192.0
[M-H]- 382.10444 189.2
[M+NH4]+ 401.14554 195.7
[M+K]+ 422.07488 188.6
[M+H-H2O]+ 366.10898 177.5
[M+HCOO]- 428.10992 204.8
[M+CH3COO]- 442.12557 219.1
[M+Na-2H]- 404.08639 185.9
[M]+ 383.11117 187.3
[M]- 383.11227 187.3
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

No patent data available for this compound.