Theliatinib (C25H26N6O2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@H]2[C@@H]1CN(C2)C(=O)NC3=C(C=C4C(=C3)C(=NC=N4)NC5=CC=CC(=C5)C#C)OC

InChI

InChI=1S/C25H26N6O2/c1-4-16-6-5-7-18(10-16)28-24-19-11-21(23(33-3)12-20(19)26-15-27-24)29-25(32)31-13-17-8-9-30(2)22(17)14-31/h1,5-7,10-12,15,17,22H,8-9,13-14H2,2-3H3,(H,29,32)(H,26,27,28)/t17-,22+/m1/s1

InChIKey

FSXCKIBROURMFT-VGSWGCGISA-N

Compound name

(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-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]+	443.219006	206.0
[M+Na]+	465.200948	213.9
[M-H]-	441.204454	208.0
[M+NH4]+	460.245553	212.4
[M+K]+	481.174888	203.3
[M+H-H2O]+	425.208990	188.1
[M+HCOO]-	487.209931	214.8
[M+CH3COO]-	501.225581	210.7
[M+Na-2H]-	463.186396	202.2
[M]+	442.21118142	198.7
[M]-	442.21227858	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.219006

206.0

[M+Na]+

465.200948

213.9

[M-H]-

441.204454

208.0

[M+NH4]+

460.245553

212.4

[M+K]+

481.174888

203.3

[M+H-H2O]+

425.208990

188.1

[M+HCOO]-

487.209931

214.8

[M+CH3COO]-

501.225581

210.7

[M+Na-2H]-

463.186396

202.2

[M]+

442.21118142

198.7

[M]-

442.21227858

198.7

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

Theliatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe