PubChemLite - Chembl174457 (C34H45FN4O2)

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)CC5=CC=CC=C5

InChI

InChI=1S/C34H45FN4O2/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/h6-13,19-20,24,26,28,31,33H,4-5,14-18,21-23H2,1-3H3,(H,40,41)/t24-,28-,31+,33+/m0/s1

InChIKey

MDTAKMHHAHITNR-ONPYCXCXSA-N

Compound name

(2R,3S)-2-[(3S,4S)-3-[[4-(5-benzyl-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]+	561.35994	239.5
[M+Na]+	583.34188	239.1
[M-H]-	559.34538	246.0
[M+NH4]+	578.38648	239.8
[M+K]+	599.31582	231.4
[M+H-H2O]+	543.34992	225.3
[M+HCOO]-	605.35086	244.7
[M+CH3COO]-	619.36651	241.7
[M+Na-2H]-	581.32733	225.0
[M]+	560.35211	233.9
[M]-	560.35321	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.35994

239.5

[M+Na]+

583.34188

239.1

[M-H]-

559.34538

246.0

[M+NH4]+

578.38648

239.8

[M+K]+

599.31582

231.4

[M+H-H2O]+

543.34992

225.3

[M+HCOO]-

605.35086

244.7

[M+CH3COO]-

619.36651

241.7

[M+Na-2H]-

581.32733

225.0

[M]+

560.35211

233.9

[M]-

560.35321

233.9

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

Chembl174457

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe