CID 118753341

Chembl3527518

Structural Information

Molecular Formula
C25H23N5O6S
SMILES
COC1=CC2=NC=CC(=C2C=C1C(=O)N)N[C@@H](CSC3=C4C=C(C(=CC4=NC=C3)OC)C(=O)N)C(=O)O
InChI
InChI=1S/C25H23N5O6S/c1-35-20-9-17-12(7-14(20)23(26)31)16(3-5-28-17)30-19(25(33)34)11-37-22-4-6-29-18-10-21(36-2)15(24(27)32)8-13(18)22/h3-10,19H,11H2,1-2H3,(H2,26,31)(H2,27,32)(H,28,30)(H,33,34)/t19-/m0/s1
InChIKey
KCWOKPSYUUGOBQ-IBGZPJMESA-N
Compound name
(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-(6-carbamoyl-7-methoxyquinolin-4-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.1369 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.14418 217.3
[M+Na]+ 544.12612 221.8
[M-H]- 520.12962 220.6
[M+NH4]+ 539.17072 220.0
[M+K]+ 560.10006 218.1
[M+H-H2O]+ 504.13416 207.1
[M+HCOO]- 566.13510 228.4
[M+CH3COO]- 580.15075 253.4
[M+Na-2H]- 542.11157 218.9
[M]+ 521.13635 222.8
[M]- 521.13745 222.8
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.