PubChemLite - Schembl1763680 (C27H28N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C27H28N6O4/c1-17(2)20-9-10-33(30-20)25-23-22(21(37-3)16-29-25)19(15-28-23)24(34)27(36)32-13-11-31(12-14-32)26(35)18-7-5-4-6-8-18/h4-10,15-17,28H,11-14H2,1-3H3

InChIKey

RNJAPYQBKPQIHO-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-propan-2-ylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-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]+	501.22448	217.1
[M+Na]+	523.20642	221.6
[M-H]-	499.20992	222.8
[M+NH4]+	518.25102	218.3
[M+K]+	539.18036	215.7
[M+H-H2O]+	483.21446	204.8
[M+HCOO]-	545.21540	225.5
[M+CH3COO]-	559.23105	222.1
[M+Na-2H]-	521.19187	210.4
[M]+	500.21665	217.0
[M]-	500.21775	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.22448

217.1

[M+Na]+

523.20642

221.6

[M-H]-

499.20992

222.8

[M+NH4]+

518.25102

218.3

[M+K]+

539.18036

215.7

[M+H-H2O]+

483.21446

204.8

[M+HCOO]-

545.21540

225.5

[M+CH3COO]-

559.23105

222.1

[M+Na-2H]-

521.19187

210.4

[M]+

500.21665

217.0

[M]-

500.21775

217.0

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

Schembl1763680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe