PubChemLite - Chembl1683074 (C25H37F3N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]1(CC[C@H](C1)N[C@H]2CCOC[C@H]2OC)C(=O)N3CCN(CC3)C4=NC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1

InChIKey

DQWSENNLMPJNRJ-WHLIWEHUSA-N

Compound name

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone

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]+	499.28905	220.8
[M+Na]+	521.27099	220.8
[M-H]-	497.27449	223.8
[M+NH4]+	516.31559	224.4
[M+K]+	537.24493	217.5
[M+H-H2O]+	481.27903	206.8
[M+HCOO]-	543.27997	223.3
[M+CH3COO]-	557.29562	241.0
[M+Na-2H]-	519.25644	214.0
[M]+	498.28122	209.9
[M]-	498.28232	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.28905

220.8

[M+Na]+

521.27099

220.8

[M-H]-

497.27449

223.8

[M+NH4]+

516.31559

224.4

[M+K]+

537.24493

217.5

[M+H-H2O]+

481.27903

206.8

[M+HCOO]-

543.27997

223.3

[M+CH3COO]-

557.29562

241.0

[M+Na-2H]-

519.25644

214.0

[M]+

498.28122

209.9

[M]-

498.28232

209.9

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

Chembl1683074

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe