PubChemLite - Emprumapimod (C24H29F2N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=CC(=C(C=C2C=N1)OC3=C(C=C(C=C3)F)F)C(=O)N[C@@H](CCN(C)C)C(=O)N

InChI

InChI=1S/C24H29F2N5O3/c1-14(2)13-31-20-11-17(24(33)29-19(23(27)32)7-8-30(3)4)22(9-15(20)12-28-31)34-21-6-5-16(25)10-18(21)26/h5-6,9-12,14,19H,7-8,13H2,1-4H3,(H2,27,32)(H,29,33)/t19-/m0/s1

InChIKey

JOOOJNJPZINWHM-IBGZPJMESA-N

Compound name

N-[(2S)-1-amino-4-(dimethylamino)-1-oxobutan-2-yl]-5-(2,4-difluorophenoxy)-1-(2-methylpropyl)indazole-6-carboxamide

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]+	474.23113	214.9
[M+Na]+	496.21307	220.0
[M-H]-	472.21657	218.7
[M+NH4]+	491.25767	222.4
[M+K]+	512.18701	216.6
[M+H-H2O]+	456.22111	202.9
[M+HCOO]-	518.22205	232.8
[M+CH3COO]-	532.23770	250.9
[M+Na-2H]-	494.19852	210.4
[M]+	473.22330	217.9
[M]-	473.22440	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.23113

214.9

[M+Na]+

496.21307

220.0

[M-H]-

472.21657

218.7

[M+NH4]+

491.25767

222.4

[M+K]+

512.18701

216.6

[M+H-H2O]+

456.22111

202.9

[M+HCOO]-

518.22205

232.8

[M+CH3COO]-

532.23770

250.9

[M+Na-2H]-

494.19852

210.4

[M]+

473.22330

217.9

[M]-

473.22440

217.9

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

Emprumapimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe