PubChemLite - Schembl6480016 (C26H31N3O6S)

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(=O)O)C(=O)O

InChI

InChI=1S/C26H31N3O6S/c1-15(2)12-26(24(34)35)13-18(21(32)28-14-19(30)31)20(22-27-10-11-36-22)29(26)23(33)16-6-8-17(9-7-16)25(3,4)5/h6-11,13,15,20H,12,14H2,1-5H3,(H,28,32)(H,30,31)(H,34,35)/t20-,26+/m1/s1

InChIKey

VYNODQAQFMFQSV-IBVKSMDESA-N

Compound name

(2R,5S)-1-(4-tert-butylbenzoyl)-3-(carboxymethylcarbamoyl)-5-(2-methylpropyl)-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]+	514.20064	220.4
[M+Na]+	536.18258	223.0
[M-H]-	512.18608	225.5
[M+NH4]+	531.22718	228.0
[M+K]+	552.15652	220.7
[M+H-H2O]+	496.19062	214.7
[M+HCOO]-	558.19156	228.3
[M+CH3COO]-	572.20721	239.4
[M+Na-2H]-	534.16803	213.9
[M]+	513.19281	224.8
[M]-	513.19391	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.20064

220.4

[M+Na]+

536.18258

223.0

[M-H]-

512.18608

225.5

[M+NH4]+

531.22718

228.0

[M+K]+

552.15652

220.7

[M+H-H2O]+

496.19062

214.7

[M+HCOO]-

558.19156

228.3

[M+CH3COO]-

572.20721

239.4

[M+Na-2H]-

534.16803

213.9

[M]+

513.19281

224.8

[M]-

513.19391

224.8

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

Schembl6480016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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