PubChemLite - Chembl180771 (C25H25NO5S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)C2=CC=CC3=CC=CC=C32)C4=CC=CS4)C(=O)O)C(=O)O

InChI

InChI=1S/C25H25NO5S/c1-15(2)13-25(24(30)31)14-19(23(28)29)21(20-11-6-12-32-20)26(25)22(27)18-10-5-8-16-7-3-4-9-17(16)18/h3-12,15,19,21H,13-14H2,1-2H3,(H,28,29)(H,30,31)/t19-,21+,25-/m0/s1

InChIKey

GQMQMGSXGYICAR-HWHXTQLESA-N

Compound name

(2S,4S,5R)-2-(2-methylpropyl)-1-(naphthalene-1-carbonyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylic 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]+	452.15264	208.3
[M+Na]+	474.13458	213.9
[M-H]-	450.13808	215.7
[M+NH4]+	469.17918	221.0
[M+K]+	490.10852	209.6
[M+H-H2O]+	434.14262	202.5
[M+HCOO]-	496.14356	218.5
[M+CH3COO]-	510.15921	225.3
[M+Na-2H]-	472.12003	202.3
[M]+	451.14481	212.0
[M]-	451.14591	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.15264

208.3

[M+Na]+

474.13458

213.9

[M-H]-

450.13808

215.7

[M+NH4]+

469.17918

221.0

[M+K]+

490.10852

209.6

[M+H-H2O]+

434.14262

202.5

[M+HCOO]-

496.14356

218.5

[M+CH3COO]-

510.15921

225.3

[M+Na-2H]-

472.12003

202.3

[M]+

451.14481

212.0

[M]-

451.14591

212.0

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

Chembl180771

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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