PubChemLite - Schembl6480008 (C28H37N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@]1(C=C([C@@H](N1C(=O)C2=CC=C(C=C2)C(C)(C)C)C3=NC=CS3)C(=O)NCC(C)C)C(=O)O

InChI

InChI=1S/C28H37N3O4S/c1-17(2)14-28(26(34)35)15-21(23(32)30-16-18(3)4)22(24-29-12-13-36-24)31(28)25(33)19-8-10-20(11-9-19)27(5,6)7/h8-13,15,17-18,22H,14,16H2,1-7H3,(H,30,32)(H,34,35)/t22-,28+/m1/s1

InChIKey

GEXJFQNNNMFQNI-DFHRPNOPSA-N

Compound name

(2R,5S)-1-(4-tert-butylbenzoyl)-5-(2-methylpropyl)-3-(2-methylpropylcarbamoyl)-2-(1,3-thiazol-2-yl)-2H-pyrrole-5-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]+	512.25778	224.0
[M+Na]+	534.23972	226.7
[M-H]-	510.24322	230.2
[M+NH4]+	529.28432	232.8
[M+K]+	550.21366	223.7
[M+H-H2O]+	494.24776	217.7
[M+HCOO]-	556.24870	232.2
[M+CH3COO]-	570.26435	243.5
[M+Na-2H]-	532.22517	216.0
[M]+	511.24995	228.8
[M]-	511.25105	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.25778

224.0

[M+Na]+

534.23972

226.7

[M-H]-

510.24322

230.2

[M+NH4]+

529.28432

232.8

[M+K]+

550.21366

223.7

[M+H-H2O]+

494.24776

217.7

[M+HCOO]-

556.24870

232.2

[M+CH3COO]-

570.26435

243.5

[M+Na-2H]-

532.22517

216.0

[M]+

511.24995

228.8

[M]-

511.25105

228.8

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

Schembl6480008

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe