PubChemLite - Schembl6367908 (C27H34N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NS1)[C@H]2C[C@@](N([C@H]2C3=NC=CS3)C(=O)C4=CC(=C(C=C4)C(C)(C)C)OC)(CC(C)C)C(=O)O

InChI

InChI=1S/C27H34N4O4S2/c1-15(2)13-27(25(33)34)14-18(22-29-16(3)37-30-22)21(23-28-10-11-36-23)31(27)24(32)17-8-9-19(26(4,5)6)20(12-17)35-7/h8-12,15,18,21H,13-14H2,1-7H3,(H,33,34)/t18-,21+,27-/m0/s1

InChIKey

YHCXBINSHLOWSN-OVYPOVDJSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(5-methyl-1,2,4-thiadiazol-3-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]+	543.20943	225.1
[M+Na]+	565.19137	232.8
[M-H]-	541.19487	234.0
[M+NH4]+	560.23597	233.5
[M+K]+	581.16531	229.0
[M+H-H2O]+	525.19941	220.5
[M+HCOO]-	587.20035	230.0
[M+CH3COO]-	601.21600	242.2
[M+Na-2H]-	563.17682	216.5
[M]+	542.20160	234.0
[M]-	542.20270	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.20943

225.1

[M+Na]+

565.19137

232.8

[M-H]-

541.19487

234.0

[M+NH4]+

560.23597

233.5

[M+K]+

581.16531

229.0

[M+H-H2O]+

525.19941

220.5

[M+HCOO]-

587.20035

230.0

[M+CH3COO]-

601.21600

242.2

[M+Na-2H]-

563.17682

216.5

[M]+

542.20160

234.0

[M]-

542.20270

234.0

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

Schembl6367908

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe