PubChemLite - Irafamdastat (usan) (C20H21F3N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)OC2=CN=CC(=C2)C(=O)N)CC3=CC(=CC=C3)OC(F)(F)F

InChI

InChI=1S/C20H21F3N4O4/c1-13-11-26(12-14-3-2-4-16(7-14)31-20(21,22)23)5-6-27(13)19(29)30-17-8-15(18(24)28)9-25-10-17/h2-4,7-10,13H,5-6,11-12H2,1H3,(H2,24,28)/t13-/m1/s1

InChIKey

XXDVCULQMDDOAX-CYBMUJFWSA-N

Compound name

(5-carbamoylpyridin-3-yl) (2R)-2-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

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]+	439.15878	202.4
[M+Na]+	461.14072	207.5
[M-H]-	437.14422	203.2
[M+NH4]+	456.18532	206.3
[M+K]+	477.11466	202.7
[M+H-H2O]+	421.14876	188.3
[M+HCOO]-	483.14970	212.3
[M+CH3COO]-	497.16535	229.4
[M+Na-2H]-	459.12617	200.9
[M]+	438.15095	197.1
[M]-	438.15205	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.15878

202.4

[M+Na]+

461.14072

207.5

[M-H]-

437.14422

203.2

[M+NH4]+

456.18532

206.3

[M+K]+

477.11466

202.7

[M+H-H2O]+

421.14876

188.3

[M+HCOO]-

483.14970

212.3

[M+CH3COO]-

497.16535

229.4

[M+Na-2H]-

459.12617

200.9

[M]+

438.15095

197.1

[M]-

438.15205

197.1

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

Irafamdastat (usan)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe