PubChemLite - Chembl5277721 (C30H38N6O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](CC(=O)NC)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C#N)O

InChI

InChI=1S/C30H38N6O5S/c1-17-24(42-16-33-17)19-8-6-18(7-9-19)21(13-23(38)32-5)34-26(39)22-12-20(37)14-36(22)27(40)25(29(2,3)4)35-28(41)30(15-31)10-11-30/h6-9,16,20-22,25,37H,10-14H2,1-5H3,(H,32,38)(H,34,39)(H,35,41)/t20-,21+,22+,25-/m1/s1

InChIKey

TXOUIGUFBKWBLO-HXKBJWFLSA-N

Compound name

(2S,4R)-1-[(2S)-2-[(1-cyanocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-3-(methylamino)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]pyrrolidine-2-carboxamide

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]+	595.26973	233.9
[M+Na]+	617.25167	240.1
[M-H]-	593.25517	241.4
[M+NH4]+	612.29627	234.9
[M+K]+	633.22561	233.0
[M+H-H2O]+	577.25971	224.9
[M+HCOO]-	639.26065	240.6
[M+CH3COO]-	653.27630	264.3
[M+Na-2H]-	615.23712	228.9
[M]+	594.26190	233.8
[M]-	594.26300	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.26973

233.9

[M+Na]+

617.25167

240.1

[M-H]-

593.25517

241.4

[M+NH4]+

612.29627

234.9

[M+K]+

633.22561

233.0

[M+H-H2O]+

577.25971

224.9

[M+HCOO]-

639.26065

240.6

[M+CH3COO]-

653.27630

264.3

[M+Na-2H]-

615.23712

228.9

[M]+

594.26190

233.8

[M]-

594.26300

233.8

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

Chembl5277721

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe