PubChemLite - Schembl1763571 (C28H31N7O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=CC(=N5)CN(C)C)OC

InChI

InChI=1S/C28H31N7O4/c1-18-16-33(12-13-34(18)27(37)19-8-6-5-7-9-19)28(38)25(36)21-14-29-24-23(21)22(39-4)15-30-26(24)35-11-10-20(31-35)17-32(2)3/h5-11,14-15,18,29H,12-13,16-17H2,1-4H3/t18-/m1/s1

InChIKey

MPVZOFYVEVMQGE-GOSISDBHSA-N

Compound name

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[3-[(dimethylamino)methyl]pyrazol-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]+	530.25108	224.2
[M+Na]+	552.23302	228.5
[M-H]-	528.23652	231.5
[M+NH4]+	547.27762	224.9
[M+K]+	568.20696	223.3
[M+H-H2O]+	512.24106	211.6
[M+HCOO]-	574.24200	234.8
[M+CH3COO]-	588.25765	229.2
[M+Na-2H]-	550.21847	218.0
[M]+	529.24325	226.0
[M]-	529.24435	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.25108

224.2

[M+Na]+

552.23302

228.5

[M-H]-

528.23652

231.5

[M+NH4]+

547.27762

224.9

[M+K]+

568.20696

223.3

[M+H-H2O]+

512.24106

211.6

[M+HCOO]-

574.24200

234.8

[M+CH3COO]-

588.25765

229.2

[M+Na-2H]-

550.21847

218.0

[M]+

529.24325

226.0

[M]-

529.24435

226.0

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

Schembl1763571

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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