PubChemLite - Chembl318681 (C30H40N2O2)

Structural Information

Molecular Formula

SMILES

C1CC1[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)CCCC5=CC=CC=C5

InChI

InChI=1S/C30H40N2O2/c33-30(34)29(26-14-15-26)32-21-27(28(22-32)25-12-5-2-6-13-25)20-31-18-16-24(17-19-31)11-7-10-23-8-3-1-4-9-23/h1-6,8-9,12-13,24,26-29H,7,10-11,14-22H2,(H,33,34)/t27-,28+,29+/m0/s1

InChIKey

OPTDOXJRILUDSH-ZGIBFIJWSA-N

Compound name

(2R)-2-cyclopropyl-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]+	461.31628	210.1
[M+Na]+	483.29822	210.5
[M-H]-	459.30172	218.9
[M+NH4]+	478.34282	210.9
[M+K]+	499.27216	203.5
[M+H-H2O]+	443.30626	198.8
[M+HCOO]-	505.30720	220.7
[M+CH3COO]-	519.32285	214.5
[M+Na-2H]-	481.28367	202.9
[M]+	460.30845	205.2
[M]-	460.30955	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.31628

210.1

[M+Na]+

483.29822

210.5

[M-H]-

459.30172

218.9

[M+NH4]+

478.34282

210.9

[M+K]+

499.27216

203.5

[M+H-H2O]+

443.30626

198.8

[M+HCOO]-

505.30720

220.7

[M+CH3COO]-

519.32285

214.5

[M+Na-2H]-

481.28367

202.9

[M]+

460.30845

205.2

[M]-

460.30955

205.2

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

Chembl318681

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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