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]+ 641.14828 230.5
[M+Na]+ 663.13022 229.4
[M-H]- 639.13372 230.2
[M+NH4]+ 658.17482 226.7
[M+K]+ 679.10416 226.9
[M+H-H2O]+ 623.13826 221.3
[M+HCOO]- 685.13920 233.2
[M+CH3COO]- 699.15485 274.1
[M+Na-2H]- 661.11567 267.3
[M]+ 640.14045 286.2
[M]- 640.14155 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.