PubChemLite - Chembl102826 (C33H46N2O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)CCCC5=CC=CC=C5

InChI

InChI=1S/C33H46N2O2/c36-33(37)32(29-17-8-3-9-18-29)35-24-30(31(25-35)28-15-6-2-7-16-28)23-34-21-19-27(20-22-34)14-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,15-16,27,29-32H,3,8-10,13-14,17-25H2,(H,36,37)/t30-,31+,32+/m0/s1

InChIKey

SUKMVMFONPSNRM-DCMFLLSESA-N

Compound name

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)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]+	503.36321	227.6
[M+Na]+	525.34515	222.5
[M-H]-	501.34865	234.7
[M+NH4]+	520.38975	229.8
[M+K]+	541.31909	215.2
[M+H-H2O]+	485.35319	213.7
[M+HCOO]-	547.35413	232.5
[M+CH3COO]-	561.36978	229.2
[M+Na-2H]-	523.33060	216.8
[M]+	502.35538	215.2
[M]-	502.35648	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.36321

227.6

[M+Na]+

525.34515

222.5

[M-H]-

501.34865

234.7

[M+NH4]+

520.38975

229.8

[M+K]+

541.31909

215.2

[M+H-H2O]+

485.35319

213.7

[M+HCOO]-

547.35413

232.5

[M+CH3COO]-

561.36978

229.2

[M+Na-2H]-

523.33060

216.8

[M]+

502.35538

215.2

[M]-

502.35648

215.2

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

Chembl102826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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