PubChemLite - Chembl172371 (C34H45FN4O2)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@](C)(C(C)C)C(=O)O

InChI

InChI=1S/C34H45FN4O2/c1-5-39-32(20-30(36-39)18-25-10-7-6-8-11-25)26-14-16-37(17-15-26)21-28-22-38(34(4,24(2)3)33(40)41)23-31(28)27-12-9-13-29(35)19-27/h6-13,19-20,24,26,28,31H,5,14-18,21-23H2,1-4H3,(H,40,41)/t28-,31+,34+/m0/s1

InChIKey

VNPRRWYEJITHNB-LKQHQURMSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-2-ethylpyrazol-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,3-dimethylbutanoic 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]+	561.35994	239.9
[M+Na]+	583.34188	240.1
[M-H]-	559.34538	246.7
[M+NH4]+	578.38648	240.4
[M+K]+	599.31582	232.6
[M+H-H2O]+	543.34992	226.3
[M+HCOO]-	605.35086	244.5
[M+CH3COO]-	619.36651	253.1
[M+Na-2H]-	581.32733	227.7
[M]+	560.35211	234.4
[M]-	560.35321	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.35994

239.9

[M+Na]+

583.34188

240.1

[M-H]-

559.34538

246.7

[M+NH4]+

578.38648

240.4

[M+K]+

599.31582

232.6

[M+H-H2O]+

543.34992

226.3

[M+HCOO]-

605.35086

244.5

[M+CH3COO]-

619.36651

253.1

[M+Na-2H]-

581.32733

227.7

[M]+

560.35211

234.4

[M]-

560.35321

234.4

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

Chembl172371

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe