PubChemLite - Schembl4156589 (C30H31N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=C(C=C(C=C1)C(=O)N2[C@H]([C@H](C[C@@]2(CC3=CC=CC=N3)C(=O)O)C4=NC=CN=C4)C5=NC=CS5)OC

InChI

InChI=1S/C30H31N5O4S/c1-29(2,3)22-9-8-19(15-24(22)39-4)27(36)35-25(26-34-13-14-40-26)21(23-18-31-11-12-33-23)17-30(35,28(37)38)16-20-7-5-6-10-32-20/h5-15,18,21,25H,16-17H2,1-4H3,(H,37,38)/t21-,25-,30+/m1/s1

InChIKey

LCSSTUANTAWSTP-UIQPELRASA-N

Compound name

(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-pyrazin-2-yl-2-(pyridin-2-ylmethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic 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]+	558.21694	230.8
[M+Na]+	580.19888	236.5
[M-H]-	556.20238	240.2
[M+NH4]+	575.24348	233.2
[M+K]+	596.17282	230.9
[M+H-H2O]+	540.20692	220.2
[M+HCOO]-	602.20786	237.5
[M+CH3COO]-	616.22351	236.2
[M+Na-2H]-	578.18433	225.6
[M]+	557.20911	234.1
[M]-	557.21021	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.21694

230.8

[M+Na]+

580.19888

236.5

[M-H]-

556.20238

240.2

[M+NH4]+

575.24348

233.2

[M+K]+

596.17282

230.9

[M+H-H2O]+

540.20692

220.2

[M+HCOO]-

602.20786

237.5

[M+CH3COO]-

616.22351

236.2

[M+Na-2H]-

578.18433

225.6

[M]+

557.20911

234.1

[M]-

557.21021

234.1

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

Schembl4156589

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe