PubChemLite - Schembl1763891 (C27H28N6O4)

Structural Information

Molecular Formula

SMILES

CCC1=NN(C=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN([C@@H](C4)C)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C27H28N6O4/c1-4-19-10-11-33(30-19)25-23-22(21(37-3)15-29-25)20(14-28-23)24(34)27(36)31-12-13-32(17(2)16-31)26(35)18-8-6-5-7-9-18/h5-11,14-15,17,28H,4,12-13,16H2,1-3H3/t17-/m1/s1

InChIKey

GFUGKZOZGRTBAT-QGZVFWFLSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-ethylpyrazol-1-yl)-4-methoxy-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	219.6
[M+Na]+	523.20642	225.3
[M-H]-	499.20992	225.5
[M+NH4]+	518.25102	221.1
[M+K]+	539.18036	218.7
[M+H-H2O]+	483.21446	207.2
[M+HCOO]-	545.21540	228.9
[M+CH3COO]-	559.23105	224.8
[M+Na-2H]-	521.19187	212.9
[M]+	500.21665	220.3
[M]-	500.21775	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.22448

219.6

[M+Na]+

523.20642

225.3

[M-H]-

499.20992

225.5

[M+NH4]+

518.25102

221.1

[M+K]+

539.18036

218.7

[M+H-H2O]+

483.21446

207.2

[M+HCOO]-

545.21540

228.9

[M+CH3COO]-

559.23105

224.8

[M+Na-2H]-

521.19187

212.9

[M]+

500.21665

220.3

[M]-

500.21775

220.3

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

Schembl1763891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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