PubChemLite - Schembl4162449 (C27H32N4O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=C(C=C(C=C1)C(=O)N2[C@H]([C@H](C[C@@]2(CCS(=O)(=O)C)C(=O)O)C3=NC=CN=C3)C4=NC=CS4)OC

InChI

InChI=1S/C27H32N4O6S2/c1-26(2,3)19-7-6-17(14-21(19)37-4)24(32)31-22(23-30-11-12-38-23)18(20-16-28-9-10-29-20)15-27(31,25(33)34)8-13-39(5,35)36/h6-7,9-12,14,16,18,22H,8,13,15H2,1-5H3,(H,33,34)/t18-,22-,27+/m1/s1

InChIKey

ZFNVAHDJMMRTIE-RKQHAZBESA-N

Compound name

(2R,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylsulfonylethyl)-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]+	573.18361	232.0
[M+Na]+	595.16555	237.7
[M-H]-	571.16905	239.0
[M+NH4]+	590.21015	236.1
[M+K]+	611.13949	233.6
[M+H-H2O]+	555.17359	225.8
[M+HCOO]-	617.17453	234.4
[M+CH3COO]-	631.19018	244.2
[M+Na-2H]-	593.15100	229.0
[M]+	572.17578	238.7
[M]-	572.17688	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.18361

232.0

[M+Na]+

595.16555

237.7

[M-H]-

571.16905

239.0

[M+NH4]+

590.21015

236.1

[M+K]+

611.13949

233.6

[M+H-H2O]+

555.17359

225.8

[M+HCOO]-

617.17453

234.4

[M+CH3COO]-

631.19018

244.2

[M+Na-2H]-

593.15100

229.0

[M]+

572.17578

238.7

[M]-

572.17688

238.7

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

Schembl4162449

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe