PubChemLite - Schembl4159250 (C28H30N6O4S)

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=CN=CN3)C(=O)O)C4=NC=CN=C4)C5=NC=CS5)OC

InChI

InChI=1S/C28H30N6O4S/c1-27(2,3)20-6-5-17(11-22(20)38-4)25(35)34-23(24-32-9-10-39-24)19(21-15-29-7-8-31-21)13-28(34,26(36)37)12-18-14-30-16-33-18/h5-11,14-16,19,23H,12-13H2,1-4H3,(H,30,33)(H,36,37)/t19-,23-,28+/m1/s1

InChIKey

QAJPRMUSWHPLHR-VZQQDINASA-N

Compound name

(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(1H-imidazol-5-ylmethyl)-4-pyrazin-2-yl-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]+	547.21218	223.8
[M+Na]+	569.19412	230.8
[M-H]-	545.19762	232.9
[M+NH4]+	564.23872	227.2
[M+K]+	585.16806	225.6
[M+H-H2O]+	529.20216	215.3
[M+HCOO]-	591.20310	231.3
[M+CH3COO]-	605.21875	229.9
[M+Na-2H]-	567.17957	217.4
[M]+	546.20435	228.1
[M]-	546.20545	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.21218

223.8

[M+Na]+

569.19412

230.8

[M-H]-

545.19762

232.9

[M+NH4]+

564.23872

227.2

[M+K]+

585.16806

225.6

[M+H-H2O]+

529.20216

215.3

[M+HCOO]-

591.20310

231.3

[M+CH3COO]-

605.21875

229.9

[M+Na-2H]-

567.17957

217.4

[M]+

546.20435

228.1

[M]-

546.20545

228.1

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

Schembl4159250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe