CID 6852141

6-carbamimidoyl-4-(3-hydroxy-2-methyl-benzoylamino)-naphthalene-2-carboxylic acid methyl ester

Structural Information

Molecular Formula
C21H19N3O4
SMILES
CC1=C(C=CC=C1O)C(=O)NC2=C3C=C(C=CC3=CC(=C2)C(=O)OC)C(=N)N
InChI
InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)
InChIKey
OUBRALHIKGRAMA-UHFFFAOYSA-N
Compound name
methyl 6-carbamimidoyl-4-[(3-hydroxy-2-methylbenzoyl)amino]naphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

377.13754 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14482 188.7
[M+Na]+ 400.12676 194.4
[M-H]- 376.13026 194.9
[M+NH4]+ 395.17136 199.6
[M+K]+ 416.10070 190.7
[M+H-H2O]+ 360.13480 180.0
[M+HCOO]- 422.13574 209.4
[M+CH3COO]- 436.15139 227.5
[M+Na-2H]- 398.11221 189.3
[M]+ 377.13699 187.7
[M]- 377.13809 187.7
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

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