PubChemLite - Chembl318406 (C30H42N2O2)

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

InChI

InChI=1S/C30H42N2O2/c1-23(2)29(30(33)34)32-21-27(28(22-32)26-14-7-4-8-15-26)20-31-18-16-25(17-19-31)13-9-12-24-10-5-3-6-11-24/h3-8,10-11,14-15,23,25,27-29H,9,12-13,16-22H2,1-2H3,(H,33,34)/t27-,28+,29+/m0/s1

InChIKey

LMPPVKFSFVAECO-ZGIBFIJWSA-N

Compound name

(2R)-3-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]butanoic 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]+	463.33190	219.0
[M+Na]+	485.31384	216.9
[M-H]-	461.31734	224.7
[M+NH4]+	480.35844	223.9
[M+K]+	501.28778	210.6
[M+H-H2O]+	445.32188	206.8
[M+HCOO]-	507.32282	227.2
[M+CH3COO]-	521.33847	234.9
[M+Na-2H]-	483.29929	209.6
[M]+	462.32407	212.3
[M]-	462.32517	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.33190

219.0

[M+Na]+

485.31384

216.9

[M-H]-

461.31734

224.7

[M+NH4]+

480.35844

223.9

[M+K]+

501.28778

210.6

[M+H-H2O]+

445.32188

206.8

[M+HCOO]-

507.32282

227.2

[M+CH3COO]-

521.33847

234.9

[M+Na-2H]-

483.29929

209.6

[M]+

462.32407

212.3

[M]-

462.32517

212.3

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

Chembl318406

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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