PubChemLite - Rgb-286638 free base (C29H35N7O4)

Structural Information

Molecular Formula

SMILES

COCCN1CCN(CC1)CC2=CC=C(C=C2)C3=NNC4=C3C(=O)C5=C4C=CC=C5NC(=O)NN6CCOCC6

InChI

InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)

InChIKey

XLSYZSRXVVCHLS-UHFFFAOYSA-N

Compound name

1-[3-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-4-oxo-1H-indeno[1,2-c]pyrazol-5-yl]-3-morpholin-4-ylurea

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]+	546.28228	231.3
[M+Na]+	568.26422	240.5
[M+NH4]+	563.30882	234.7
[M+K]+	584.23816	238.9
[M-H]-	544.26772	237.0
[M+Na-2H]-	566.24967	233.5
[M]+	545.27445	233.7
[M]-	545.27555	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.28228

231.3

[M+Na]+

568.26422

240.5

[M+NH4]+

563.30882

234.7

[M+K]+

584.23816

238.9

[M-H]-

544.26772

237.0

[M+Na-2H]-

566.24967

233.5

[M]+

545.27445

233.7

[M]-

545.27555

233.7

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

Rgb-286638 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe