PubChemLite - Schembl6368729 (C27H34N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NO1)[C@@H]2C[C@@](N([C@H]2C3=CSC=N3)C(=O)C4=CC(=C(C=C4)C(C)(C)C)OC)(CC(C)C)C(=O)O

InChI

InChI=1S/C27H34N4O5S/c1-15(2)11-27(25(33)34)12-18(23-29-16(3)36-30-23)22(20-13-37-14-28-20)31(27)24(32)17-8-9-19(26(4,5)6)21(10-17)35-7/h8-10,13-15,18,22H,11-12H2,1-7H3,(H,33,34)/t18-,22-,27+/m1/s1

InChIKey

NMGYVXAJXAXBIV-RKQHAZBESA-N

Compound name

(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-4-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]+	527.23228	222.4
[M+Na]+	549.21422	229.5
[M-H]-	525.21772	232.4
[M+NH4]+	544.25882	229.3
[M+K]+	565.18816	227.9
[M+H-H2O]+	509.22226	216.7
[M+HCOO]-	571.22320	231.2
[M+CH3COO]-	585.23885	241.4
[M+Na-2H]-	547.19967	214.3
[M]+	526.22445	231.6
[M]-	526.22555	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.23228

222.4

[M+Na]+

549.21422

229.5

[M-H]-

525.21772

232.4

[M+NH4]+

544.25882

229.3

[M+K]+

565.18816

227.9

[M+H-H2O]+

509.22226

216.7

[M+HCOO]-

571.22320

231.2

[M+CH3COO]-

585.23885

241.4

[M+Na-2H]-

547.19967

214.3

[M]+

526.22445

231.6

[M]-

526.22555

231.6

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

Schembl6368729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe