PubChemLite - Berotralstat (C30H26F4N6O)

Structural Information

Molecular Formula

SMILES

C1CC1CN[C@@H](C2=CC(=C(C=C2)F)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)C5=CC=CC(=C5)C#N

InChI

InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1

InChIKey

UXNXMBYCBRBRFD-MUUNZHRXSA-N

Compound name

2-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-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]+	563.21773	218.2
[M+Na]+	585.19967	229.5
[M-H]-	561.20317	223.5
[M+NH4]+	580.24427	216.6
[M+K]+	601.17361	216.1
[M+H-H2O]+	545.20771	200.9
[M+HCOO]-	607.20865	231.7
[M+CH3COO]-	621.22430	222.6
[M+Na-2H]-	583.18512	215.8
[M]+	562.20990	211.1
[M]-	562.21100	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.21773

218.2

[M+Na]+

585.19967

229.5

[M-H]-

561.20317

223.5

[M+NH4]+

580.24427

216.6

[M+K]+

601.17361

216.1

[M+H-H2O]+

545.20771

200.9

[M+HCOO]-

607.20865

231.7

[M+CH3COO]-

621.22430

222.6

[M+Na-2H]-

583.18512

215.8

[M]+

562.20990

211.1

[M]-

562.21100

211.1

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

Berotralstat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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