PubChemLite - N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-n~2~-[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-l-alaninamide (C19H26F4N4O4S)

Structural Information

Molecular Formula

SMILES

C1CC1(CN)NC(=O)[C@H](CS(=O)(=O)N2CCOCC2)N[C@@H](C3=CC=C(C=C3)F)C(F)(F)F

InChI

InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1

InChIKey

BJIKKEHGGYGGIX-HOTGVXAUSA-N

Compound name

(2R)-N-[1-(aminomethyl)cyclopropyl]-3-morpholin-4-ylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

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]+	483.16838	189.7
[M+Na]+	505.15032	192.0
[M-H]-	481.15382	191.2
[M+NH4]+	500.19492	190.4
[M+K]+	521.12426	188.9
[M+H-H2O]+	465.15836	179.3
[M+HCOO]-	527.15930	195.2
[M+CH3COO]-	541.17495	238.2
[M+Na-2H]-	503.13577	191.9
[M]+	482.16055	185.5
[M]-	482.16165	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16838

189.7

[M+Na]+

505.15032

192.0

[M-H]-

481.15382

191.2

[M+NH4]+

500.19492

190.4

[M+K]+

521.12426

188.9

[M+H-H2O]+

465.15836

179.3

[M+HCOO]-

527.15930

195.2

[M+CH3COO]-

541.17495

238.2

[M+Na-2H]-

503.13577

191.9

[M]+

482.16055

185.5

[M]-

482.16165

185.5

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

N-[1-(aminomethyl)cyclopropyl]-3-(morpholin-4-ylsulfonyl)-n~2~-[(1s)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-l-alaninamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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