PubChemLite - Valategrast (C30H32Cl3N3O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCOC(=O)[C@H](CC1=CC=C(C=C1)NC(=O)C2=C(C=CC=C2Cl)Cl)NC(=O)C3=C(C=CC=C3Cl)C

InChI

InChI=1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37)/t25-/m0/s1

InChIKey

VZVNFRFMDNFPOM-VWLOTQADSA-N

Compound name

2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate

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]+	604.15308	241.0
[M+Na]+	626.13502	244.5
[M-H]-	602.13852	249.3
[M+NH4]+	621.17962	245.1
[M+K]+	642.10896	239.2
[M+H-H2O]+	586.14306	232.4
[M+HCOO]-	648.14400	247.9
[M+CH3COO]-	662.15965	266.2
[M+Na-2H]-	624.12047	234.6
[M]+	603.14525	250.5
[M]-	603.14635	250.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.15308

241.0

[M+Na]+

626.13502

244.5

[M-H]-

602.13852

249.3

[M+NH4]+

621.17962

245.1

[M+K]+

642.10896

239.2

[M+H-H2O]+

586.14306

232.4

[M+HCOO]-

648.14400

247.9

[M+CH3COO]-

662.15965

266.2

[M+Na-2H]-

624.12047

234.6

[M]+

603.14525

250.5

[M]-

603.14635

250.5

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

Valategrast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe