PubChemLite - Schembl12215238 (C26H25N9O3)

Structural Information

Molecular Formula

SMILES

CC1=NN(C=N1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C5=NC(=NC6=CC=CC=C65)C)OC

InChI

InChI=1S/C26H25N9O3/c1-15-29-14-35(32-15)25-22-21(20(38-3)13-28-25)18(12-27-22)23(36)26(37)34-10-8-33(9-11-34)24-17-6-4-5-7-19(17)30-16(2)31-24/h4-7,12-14,27H,8-11H2,1-3H3

InChIKey

IRHDFCRHEZWALX-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methylquinazolin-4-yl)piperazin-1-yl]ethane-1,2-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]+	512.21532	222.8
[M+Na]+	534.19726	231.8
[M-H]-	510.20076	227.0
[M+NH4]+	529.24186	221.1
[M+K]+	550.17120	222.5
[M+H-H2O]+	494.20530	209.1
[M+HCOO]-	556.20624	229.5
[M+CH3COO]-	570.22189	227.3
[M+Na-2H]-	532.18271	219.3
[M]+	511.20749	224.6
[M]-	511.20859	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.21532

222.8

[M+Na]+

534.19726

231.8

[M-H]-

510.20076

227.0

[M+NH4]+

529.24186

221.1

[M+K]+

550.17120

222.5

[M+H-H2O]+

494.20530

209.1

[M+HCOO]-

556.20624

229.5

[M+CH3COO]-

570.22189

227.3

[M+Na-2H]-

532.18271

219.3

[M]+

511.20749

224.6

[M]-

511.20859

224.6

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

Schembl12215238

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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