Chembl3527518 (C25H23N5O6S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	522.144176	217.3
[M+Na]+	544.126118	221.8
[M-H]-	520.129624	220.6
[M+NH4]+	539.170723	220.0
[M+K]+	560.100058	218.1
[M+H-H2O]+	504.134160	207.1
[M+HCOO]-	566.135101	228.4
[M+CH3COO]-	580.150751	253.4
[M+Na-2H]-	542.111566	218.9
[M]+	521.13635142	222.8
[M]-	521.13744858	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.144176

217.3

[M+Na]+

544.126118

221.8

[M-H]-

520.129624

220.6

[M+NH4]+

539.170723

220.0

[M+K]+

560.100058

218.1

[M+H-H2O]+

504.134160

207.1

[M+HCOO]-

566.135101

228.4

[M+CH3COO]-

580.150751

253.4

[M+Na-2H]-

542.111566

218.9

[M]+

521.13635142

222.8

[M]-

521.13744858

222.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl3527518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe