PubChemLite - Chembl470507 (C33H41N3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=NOC=C5C6=CC=CC=C6

InChI

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

InChIKey

GSMNVYBDJYKVCY-NPLMNSEMSA-N

Compound name

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(4-phenyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic 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	226.2
[M+Na]+	550.30402	223.0
[M-H]-	526.30752	237.3
[M+NH4]+	545.34862	226.4
[M+K]+	566.27796	217.5
[M+H-H2O]+	510.31206	212.7
[M+HCOO]-	572.31300	231.2
[M+CH3COO]-	586.32865	228.7
[M+Na-2H]-	548.28947	214.3
[M]+	527.31425	215.4
[M]-	527.31535	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.32208

226.2

[M+Na]+

550.30402

223.0

[M-H]-

526.30752

237.3

[M+NH4]+

545.34862

226.4

[M+K]+

566.27796

217.5

[M+H-H2O]+

510.31206

212.7

[M+HCOO]-

572.31300

231.2

[M+CH3COO]-

586.32865

228.7

[M+Na-2H]-

548.28947

214.3

[M]+

527.31425

215.4

[M]-

527.31535

215.4

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

Chembl470507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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