CID 155543753

Chembl4525722

Structural Information

Molecular Formula
C16H18N4O5S
SMILES
COC1=CC2=C(C=C1C(=O)N)C3(C=CN2)NC(CS3)C(=O)NCC(=O)O
InChI
InChI=1S/C16H18N4O5S/c1-25-12-5-10-9(4-8(12)14(17)23)16(2-3-18-10)20-11(7-26-16)15(24)19-6-13(21)22/h2-5,11,18,20H,6-7H2,1H3,(H2,17,23)(H,19,24)(H,21,22)
InChIKey
SGGKHRVHFZIULC-UHFFFAOYSA-N
Compound name
2-[(6'-carbamoyl-7'-methoxyspiro[1,3-thiazolidine-2,4'-1H-quinoline]-4-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.0998 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.107076 180.4
[M+Na]+ 401.089018 184.6
[M-H]- 377.092524 179.3
[M+NH4]+ 396.133623 191.8
[M+K]+ 417.062958 180.3
[M+H-H2O]+ 361.097060 174.5
[M+HCOO]- 423.098001 188.0
[M+CH3COO]- 437.113651 213.0
[M+Na-2H]- 399.074466 180.5
[M]+ 378.09925142 177.2
[M]- 378.10034858 177.2
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.