PubChemLite - Schembl1763201 (C28H28N6O6)

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)CCC(=O)O)OC

InChI

InChI=1S/C28H28N6O6/c1-17-16-32(12-13-33(17)27(38)18-6-4-3-5-7-18)28(39)25(37)20-14-29-24-23(20)21(40-2)15-30-26(24)34-11-10-19(31-34)8-9-22(35)36/h3-7,10-11,14-15,17,29H,8-9,12-13,16H2,1-2H3,(H,35,36)/t17-/m1/s1

InChIKey

WAXYRHQXZLZFGD-QGZVFWFLSA-N

Compound name

3-[1-[3-[2-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid

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]+	545.21431	224.0
[M+Na]+	567.19625	227.8
[M-H]-	543.19975	228.9
[M+NH4]+	562.24085	222.7
[M+K]+	583.17019	222.6
[M+H-H2O]+	527.20429	212.4
[M+HCOO]-	589.20523	231.1
[M+CH3COO]-	603.22088	228.0
[M+Na-2H]-	565.18170	216.7
[M]+	544.20648	224.9
[M]-	544.20758	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.21431

224.0

[M+Na]+

567.19625

227.8

[M-H]-

543.19975

228.9

[M+NH4]+

562.24085

222.7

[M+K]+

583.17019

222.6

[M+H-H2O]+

527.20429

212.4

[M+HCOO]-

589.20523

231.1

[M+CH3COO]-

603.22088

228.0

[M+Na-2H]-

565.18170

216.7

[M]+

544.20648

224.9

[M]-

544.20758

224.9

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

Schembl1763201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe