PubChemLite - Chembl480693 (C33H41N3O3)

Structural Information

Molecular Formula

SMILES

C1CC(C1)C[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CN=C(O5)CC6=CC=CC=C6

InChI

InChI=1S/C33H41N3O3/c37-33(38)30(18-24-10-7-11-24)36-22-28(29(23-36)26-12-5-2-6-13-26)21-35-16-14-27(15-17-35)31-20-34-32(39-31)19-25-8-3-1-4-9-25/h1-6,8-9,12-13,20,24,27-30H,7,10-11,14-19,21-23H2,(H,37,38)/t28-,29+,30+/m0/s1

InChIKey

QVHYASLLUGSFEA-FRXPANAUSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(2-benzyl-1,3-oxazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-cyclobutylpropanoic 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]+	528.32208	220.5
[M+Na]+	550.30402	217.3
[M-H]-	526.30752	231.4
[M+NH4]+	545.34862	215.3
[M+K]+	566.27796	215.4
[M+H-H2O]+	510.31206	202.6
[M+HCOO]-	572.31300	227.1
[M+CH3COO]-	586.32865	223.5
[M+Na-2H]-	548.28947	209.5
[M]+	527.31425	222.0
[M]-	527.31535	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.32208

220.5

[M+Na]+

550.30402

217.3

[M-H]-

526.30752

231.4

[M+NH4]+

545.34862

215.3

[M+K]+

566.27796

215.4

[M+H-H2O]+

510.31206

202.6

[M+HCOO]-

572.31300

227.1

[M+CH3COO]-

586.32865

223.5

[M+Na-2H]-

548.28947

209.5

[M]+

527.31425

222.0

[M]-

527.31535

222.0

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

Chembl480693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe