CID 118753323

Chembl3527415

Structural Information

Molecular Formula
C30H31N7O9S2
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)NCC(=O)O
InChI
InChI=1S/C30H31N7O9S2/c1-45-24-9-20-14(7-16(24)27(31)40)18(3-5-33-20)36-22(29(42)35-11-26(38)39)12-47-48-13-23(30(43)44)37-19-4-6-34-21-10-25(46-2)17(28(32)41)8-15(19)21/h3-10,22-23H,11-13H2,1-2H3,(H2,31,40)(H2,32,41)(H,33,36)(H,34,37)(H,35,42)(H,38,39)(H,43,44)/t22-,23-/m0/s1
InChIKey
GSFKJDJKGPMLTE-GOTSBHOMSA-N
Compound name
(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-[[(2R)-2-[(6-carbamoyl-7-methoxyquinolin-4-yl)amino]-3-(carboxymethylamino)-3-oxopropyl]disulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.1625 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.169776 255.4
[M+Na]+ 720.151718 262.6
[M-H]- 696.155224 255.6
[M+NH4]+ 715.196323 259.8
[M+K]+ 736.125658 252.9
[M+H-H2O]+ 680.159760 238.3
[M+HCOO]- 742.160701 260.8
[M+CH3COO]- 756.176351 286.8
[M+Na-2H]- 718.137166 280.4
[M]+ 697.16195142 299.0
[M]- 697.16304858 299.0
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.