PubChemLite - Schembl6368726 (C27H34N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C(=O)N2[C@H]([C@H](C[C@@]2(CC(C)C)C(=O)O)C3=NC(=NO3)C)C4=NC=CS4)C(C)(C)C

InChI

InChI=1S/C27H34N4O4S/c1-15(2)13-27(25(33)34)14-19(22-29-17(4)30-35-22)21(23-28-10-11-36-23)31(27)24(32)18-8-9-20(16(3)12-18)26(5,6)7/h8-12,15,19,21H,13-14H2,1-7H3,(H,33,34)/t19-,21+,27-/m0/s1

InChIKey

UBKOONSUSHYJJC-FCDUAZGNSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butyl-3-methylbenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-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]+	511.23735	220.0
[M+Na]+	533.21929	227.6
[M-H]-	509.22279	230.0
[M+NH4]+	528.26389	227.8
[M+K]+	549.19323	225.2
[M+H-H2O]+	493.22733	214.2
[M+HCOO]-	555.22827	228.7
[M+CH3COO]-	569.24392	239.4
[M+Na-2H]-	531.20474	211.3
[M]+	510.22952	227.9
[M]-	510.23062	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.23735

220.0

[M+Na]+

533.21929

227.6

[M-H]-

509.22279

230.0

[M+NH4]+

528.26389

227.8

[M+K]+

549.19323

225.2

[M+H-H2O]+

493.22733

214.2

[M+HCOO]-

555.22827

228.7

[M+CH3COO]-

569.24392

239.4

[M+Na-2H]-

531.20474

211.3

[M]+

510.22952

227.9

[M]-

510.23062

227.9

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

Schembl6368726

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe