CID 118753337

Chembl3527509

Structural Information

Molecular Formula
C28H28N6O8S2
SMILES
COC1=CC2=NC=CC(=C2C=C1C(=O)N)N[C@@H](CSSC[C@@H](C(=O)O)NC3=C4C=C(C(=CC4=NC=C3)OC)C(=O)N)C(=O)O
InChI
InChI=1S/C28H28N6O8S2/c1-41-23-9-19-13(7-15(23)25(29)35)17(3-5-31-19)33-21(27(37)38)11-43-44-12-22(28(39)40)34-18-4-6-32-20-10-24(42-2)16(26(30)36)8-14(18)20/h3-10,21-22H,11-12H2,1-2H3,(H2,29,35)(H2,30,36)(H,31,33)(H,32,34)(H,37,38)(H,39,40)/t21-,22-/m0/s1
InChIKey
WJVUBESQJDSTFC-VXKWHMMOSA-N
Compound name
(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-2-carboxyethyl]disulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.141 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.148276 230.5
[M+Na]+ 663.130218 229.4
[M-H]- 639.133724 230.2
[M+NH4]+ 658.174823 226.7
[M+K]+ 679.104158 226.9
[M+H-H2O]+ 623.138260 221.3
[M+HCOO]- 685.139201 233.2
[M+CH3COO]- 699.154851 274.1
[M+Na-2H]- 661.115666 267.3
[M]+ 640.14045142 286.2
[M]- 640.14154858 286.2
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.