PubChemLite - Chembl170118 (C34H51FN4O2)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5CCCCC5

InChI

InChI=1S/C34H51FN4O2/c1-4-24(3)33(34(40)41)38-22-28(31(23-38)27-12-9-13-29(35)19-27)21-37-16-14-26(15-17-37)32-20-30(36-39(32)5-2)18-25-10-7-6-8-11-25/h9,12-13,19-20,24-26,28,31,33H,4-8,10-11,14-18,21-23H2,1-3H3,(H,40,41)/t24-,28-,31+,33+/m0/s1

InChIKey

PQVFHJADTQQVLM-ONPYCXCXSA-N

Compound name

(2R,3S)-2-[(3S,4S)-3-[[4-[5-(cyclohexylmethyl)-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic 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]+	567.40688	242.8
[M+Na]+	589.38882	239.6
[M-H]-	565.39232	248.0
[M+NH4]+	584.43342	242.7
[M+K]+	605.36276	232.4
[M+H-H2O]+	549.39686	228.7
[M+HCOO]-	611.39780	243.9
[M+CH3COO]-	625.41345	254.6
[M+Na-2H]-	587.37427	225.4
[M]+	566.39905	233.1
[M]-	566.40015	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.40688

242.8

[M+Na]+

589.38882

239.6

[M-H]-

565.39232

248.0

[M+NH4]+

584.43342

242.7

[M+K]+

605.36276

232.4

[M+H-H2O]+

549.39686

228.7

[M+HCOO]-

611.39780

243.9

[M+CH3COO]-

625.41345

254.6

[M+Na-2H]-

587.37427

225.4

[M]+

566.39905

233.1

[M]-

566.40015

233.1

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

Chembl170118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe