PubChemLite - Fumiquinazoline a (C24H23N5O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@H]5N[C@H](C(=O)N5C6=CC=CC=C64)C)O

InChI

InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/t12-,13-,18+,23-,24-/m0/s1

InChIKey

DQQCCKFZJNINST-VCPZKGNQSA-N

Compound name

(1S,4R)-4-[[(2S,3aS,4S)-4-hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione

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]+	446.18230	211.0
[M+Na]+	468.16424	221.2
[M-H]-	444.16774	212.2
[M+NH4]+	463.20884	220.8
[M+K]+	484.13818	212.0
[M+H-H2O]+	428.17228	200.9
[M+HCOO]-	490.17322	215.9
[M+CH3COO]-	504.18887	217.0
[M+Na-2H]-	466.14969	207.9
[M]+	445.17447	209.2
[M]-	445.17557	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18230

211.0

[M+Na]+

468.16424

221.2

[M-H]-

444.16774

212.2

[M+NH4]+

463.20884

220.8

[M+K]+

484.13818

212.0

[M+H-H2O]+

428.17228

200.9

[M+HCOO]-

490.17322

215.9

[M+CH3COO]-

504.18887

217.0

[M+Na-2H]-

466.14969

207.9

[M]+

445.17447

209.2

[M]-

445.17557

209.2

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

Fumiquinazoline a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe