PubChemLite - 687637-24-7 (C26H36N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H36N2O5S/c1-16(2)13-26(24(30)31)14-18(15-32-6)21(22-27-10-11-34-22)28(26)23(29)17-8-9-19(25(3,4)5)20(12-17)33-7/h8-12,16,18,21H,13-15H2,1-7H3,(H,30,31)/t18-,21-,26+/m1/s1

InChIKey

URHNVEKBTOYPNA-OFUUFJSKSA-N

Compound name

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-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]+	489.24178	217.5
[M+Na]+	511.22372	222.0
[M-H]-	487.22722	223.8
[M+NH4]+	506.26832	227.9
[M+K]+	527.19766	219.4
[M+H-H2O]+	471.23176	211.5
[M+HCOO]-	533.23270	225.9
[M+CH3COO]-	547.24835	236.0
[M+Na-2H]-	509.20917	210.0
[M]+	488.23395	224.6
[M]-	488.23505	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.24178

217.5

[M+Na]+

511.22372

222.0

[M-H]-

487.22722

223.8

[M+NH4]+

506.26832

227.9

[M+K]+

527.19766

219.4

[M+H-H2O]+

471.23176

211.5

[M+HCOO]-

533.23270

225.9

[M+CH3COO]-

547.24835

236.0

[M+Na-2H]-

509.20917

210.0

[M]+

488.23395

224.6

[M]-

488.23505

224.6

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

687637-24-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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