Chembl3527508 (C21H25N5O8S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	508.149676	210.4
[M+Na]+	530.131618	208.8
[M-H]-	506.135124	208.1
[M+NH4]+	525.176223	212.4
[M+K]+	546.105558	208.5
[M+H-H2O]+	490.139660	201.5
[M+HCOO]-	552.140601	219.1
[M+CH3COO]-	566.156251	249.9
[M+Na-2H]-	528.117066	206.4
[M]+	507.14185142	211.9
[M]-	507.14294858	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.149676

210.4

[M+Na]+

530.131618

208.8

[M-H]-

506.135124

208.1

[M+NH4]+

525.176223

212.4

[M+K]+

546.105558

208.5

[M+H-H2O]+

490.139660

201.5

[M+HCOO]-

552.140601

219.1

[M+CH3COO]-

566.156251

249.9

[M+Na-2H]-

528.117066

206.4

[M]+

507.14185142

211.9

[M]-

507.14294858

211.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl3527508

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe