PubChemLite - [4-amino-3-[[2-[[(3r)-1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]carbamoyl]phenyl] thiocyanate (C20H24N6O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)SC#N)N

InChI

InChI=1S/C20H24N6O3S/c1-12-17(13(2)29-25-12)10-26-6-5-14(9-26)24-19(27)8-23-20(28)16-7-15(30-11-21)3-4-18(16)22/h3-4,7,14H,5-6,8-10,22H2,1-2H3,(H,23,28)(H,24,27)/t14-/m1/s1

InChIKey

LFKMGVHMGOHILA-CQSZACIVSA-N

Compound name

[4-amino-3-[[2-[[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]phenyl] thiocyanate

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]+	429.17034	206.5
[M+Na]+	451.15228	213.1
[M-H]-	427.15578	212.1
[M+NH4]+	446.19688	213.9
[M+K]+	467.12622	209.1
[M+H-H2O]+	411.16032	190.6
[M+HCOO]-	473.16126	218.1
[M+CH3COO]-	487.17691	239.4
[M+Na-2H]-	449.13773	200.8
[M]+	428.16251	202.5
[M]-	428.16361	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.17034

206.5

[M+Na]+

451.15228

213.1

[M-H]-

427.15578

212.1

[M+NH4]+

446.19688

213.9

[M+K]+

467.12622

209.1

[M+H-H2O]+

411.16032

190.6

[M+HCOO]-

473.16126

218.1

[M+CH3COO]-

487.17691

239.4

[M+Na-2H]-

449.13773

200.8

[M]+

428.16251

202.5

[M]-

428.16361

202.5

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

[4-amino-3-[[2-[[(3r)-1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]carbamoyl]phenyl] thiocyanate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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