PubChemLite - Chembl322693 (C27H35FN2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H35FN2O2/c1-19(2)26(27(31)32)30-17-23(25(18-30)22-6-4-3-5-7-22)16-29-14-12-21(13-15-29)20-8-10-24(28)11-9-20/h3-11,19,21,23,25-26H,12-18H2,1-2H3,(H,31,32)/t23-,25+,26+/m0/s1

InChIKey

AIEWGCAUTFKWHF-SKBVVQJISA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)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]+	439.27553	209.8
[M+Na]+	461.25747	210.2
[M-H]-	437.26097	215.2
[M+NH4]+	456.30207	216.1
[M+K]+	477.23141	204.0
[M+H-H2O]+	421.26551	197.5
[M+HCOO]-	483.26645	218.1
[M+CH3COO]-	497.28210	230.1
[M+Na-2H]-	459.24292	200.6
[M]+	438.26770	201.7
[M]-	438.26880	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.27553

209.8

[M+Na]+

461.25747

210.2

[M-H]-

437.26097

215.2

[M+NH4]+

456.30207

216.1

[M+K]+

477.23141

204.0

[M+H-H2O]+

421.26551

197.5

[M+HCOO]-

483.26645

218.1

[M+CH3COO]-

497.28210

230.1

[M+Na-2H]-

459.24292

200.6

[M]+

438.26770

201.7

[M]-

438.26880

201.7

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

Chembl322693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe