CID 118753336

Chembl3527508

Structural Information

Molecular Formula
C21H25N5O8S
SMILES
COC1=CC2=NC=CC(=C2C=C1C(=O)N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C21H25N5O8S/c1-34-15-7-13-10(6-11(15)19(23)30)16(4-5-24-13)35-9-14(20(31)25-8-18(28)29)26-17(27)3-2-12(22)21(32)33/h4-7,12,14H,2-3,8-9,22H2,1H3,(H2,23,30)(H,25,31)(H,26,27)(H,28,29)(H,32,33)/t12-,14-/m0/s1
InChIKey
ISCLPTLEFCRHEZ-JSGCOSHPSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-(6-carbamoyl-7-methoxyquinolin-4-yl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.1424 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.14968 210.4
[M+Na]+ 530.13162 208.8
[M-H]- 506.13512 208.1
[M+NH4]+ 525.17622 212.4
[M+K]+ 546.10556 208.5
[M+H-H2O]+ 490.13966 201.5
[M+HCOO]- 552.14060 219.1
[M+CH3COO]- 566.15625 249.9
[M+Na-2H]- 528.11707 206.4
[M]+ 507.14185 211.9
[M]- 507.14295 211.9
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.