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]+ 698.16978 255.4
[M+Na]+ 720.15172 262.6
[M-H]- 696.15522 255.6
[M+NH4]+ 715.19632 259.8
[M+K]+ 736.12566 252.9
[M+H-H2O]+ 680.15976 238.3
[M+HCOO]- 742.16070 260.8
[M+CH3COO]- 756.17635 286.8
[M+Na-2H]- 718.13717 280.4
[M]+ 697.16195 299.0
[M]- 697.16305 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.