PubChemLite - Chembl355809 (C37H51FN4O3)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)CC2=NN(C(=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C)CC

InChI

InChI=1S/C37H51FN4O3/c1-6-19-45-32-13-11-26(12-14-32)20-31-22-34(42(7-2)39-31)27-15-17-40(18-16-27)23-29-24-41(35(36(43)44)37(3,4)5)25-33(29)28-9-8-10-30(38)21-28/h8-14,21-22,27,29,33,35H,6-7,15-20,23-25H2,1-5H3,(H,43,44)/t29-,33+,35-/m0/s1

InChIKey

ZTXBUYCSHALQDM-AUFCLJJTSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-propoxyphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-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]+	619.40181	254.9
[M+Na]+	641.38375	254.3
[M-H]-	617.38725	261.6
[M+NH4]+	636.42835	253.3
[M+K]+	657.35769	247.3
[M+H-H2O]+	601.39179	241.2
[M+HCOO]-	663.39273	258.6
[M+CH3COO]-	677.40838	264.0
[M+Na-2H]-	639.36920	241.0
[M]+	618.39398	252.0
[M]-	618.39508	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.40181

254.9

[M+Na]+

641.38375

254.3

[M-H]-

617.38725

261.6

[M+NH4]+

636.42835

253.3

[M+K]+

657.35769

247.3

[M+H-H2O]+

601.39179

241.2

[M+HCOO]-

663.39273

258.6

[M+CH3COO]-

677.40838

264.0

[M+Na-2H]-

639.36920

241.0

[M]+

618.39398

252.0

[M]-

618.39508

252.0

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

Chembl355809

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe