PubChemLite - Chembl318210 (C30H42N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)(CCCC4=CC=CC=C4)O

InChI

InChI=1S/C30H42N2O3/c1-23(2)28(29(33)34)32-21-26(27(22-32)25-13-7-4-8-14-25)20-31-18-16-30(35,17-19-31)15-9-12-24-10-5-3-6-11-24/h3-8,10-11,13-14,23,26-28,35H,9,12,15-22H2,1-2H3,(H,33,34)/t26-,27+,28+/m0/s1

InChIKey

JWVCFPSKCYJGBK-UPRLRBBYSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic 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]+	479.32683	221.3
[M+Na]+	501.30877	219.8
[M-H]-	477.31227	226.2
[M+NH4]+	496.35337	227.0
[M+K]+	517.28271	214.0
[M+H-H2O]+	461.31681	210.0
[M+HCOO]-	523.31775	228.4
[M+CH3COO]-	537.33340	234.3
[M+Na-2H]-	499.29422	213.1
[M]+	478.31900	214.7
[M]-	478.32010	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.32683

221.3

[M+Na]+

501.30877

219.8

[M-H]-

477.31227

226.2

[M+NH4]+

496.35337

227.0

[M+K]+

517.28271

214.0

[M+H-H2O]+

461.31681

210.0

[M+HCOO]-

523.31775

228.4

[M+CH3COO]-

537.33340

234.3

[M+Na-2H]-

499.29422

213.1

[M]+

478.31900

214.7

[M]-

478.32010

214.7

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

Chembl318210

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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