PubChemLite - Chembl103782 (C30H39FN2O2)

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=CC=C(C=C5)F

InChI

InChI=1S/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/t26-,28+,29+/m0/s1

InChIKey

VOLDNXUFIUKWPL-WIIGKZCBSA-N

Compound name

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-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]+	479.30684	219.8
[M+Na]+	501.28878	217.1
[M-H]-	477.29228	226.6
[M+NH4]+	496.33338	223.4
[M+K]+	517.26272	209.9
[M+H-H2O]+	461.29682	205.7
[M+HCOO]-	523.29776	224.7
[M+CH3COO]-	537.31341	222.5
[M+Na-2H]-	499.27423	209.2
[M]+	478.29901	206.1
[M]-	478.30011	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.30684

219.8

[M+Na]+

501.28878

217.1

[M-H]-

477.29228

226.6

[M+NH4]+

496.33338

223.4

[M+K]+

517.26272

209.9

[M+H-H2O]+

461.29682

205.7

[M+HCOO]-

523.29776

224.7

[M+CH3COO]-

537.31341

222.5

[M+Na-2H]-

499.27423

209.2

[M]+

478.29901

206.1

[M]-

478.30011

206.1

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

Chembl103782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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