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]+ 379.10708 180.4
[M+Na]+ 401.08902 184.6
[M-H]- 377.09252 179.3
[M+NH4]+ 396.13362 191.8
[M+K]+ 417.06296 180.3
[M+H-H2O]+ 361.09706 174.5
[M+HCOO]- 423.09800 188.0
[M+CH3COO]- 437.11365 213.0
[M+Na-2H]- 399.07447 180.5
[M]+ 378.09925 177.2
[M]- 378.10035 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.