PubChemLite - Vorolanib (C23H26FN5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(NC(=C1C(=O)N[C@H]2CCN(C2)C(=O)N(C)C)C)/C=C\3/C4=C(C=CC(=C4)F)NC3=O

InChI

InChI=1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1

InChIKey

KMIOJWCYOHBUJS-HAKPAVFJSA-N

Compound name

N-[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-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]+	440.20925	206.1
[M+Na]+	462.19119	211.4
[M-H]-	438.19469	212.2
[M+NH4]+	457.23579	216.8
[M+K]+	478.16513	206.2
[M+H-H2O]+	422.19923	197.7
[M+HCOO]-	484.20017	220.6
[M+CH3COO]-	498.21582	234.0
[M+Na-2H]-	460.17664	196.7
[M]+	439.20142	202.8
[M]-	439.20252	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.20925

206.1

[M+Na]+

462.19119

211.4

[M-H]-

438.19469

212.2

[M+NH4]+

457.23579

216.8

[M+K]+

478.16513

206.2

[M+H-H2O]+

422.19923

197.7

[M+HCOO]-

484.20017

220.6

[M+CH3COO]-

498.21582

234.0

[M+Na-2H]-

460.17664

196.7

[M]+

439.20142

202.8

[M]-

439.20252

202.8

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

Vorolanib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe