PubChemLite - Schembl1763742 (C29H30N6O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)N5C=CC(=N5)C6(CCCC6)O

InChI

InChI=1S/C29H30N6O5/c1-40-21-18-31-26(35-12-9-22(32-35)29(39)10-5-6-11-29)24-23(21)20(17-30-24)25(36)28(38)34-15-13-33(14-16-34)27(37)19-7-3-2-4-8-19/h2-4,7-9,12,17-18,30,39H,5-6,10-11,13-16H2,1H3

InChIKey

HTQMCMMCRFHXDG-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[7-[3-(1-hydroxycyclopentyl)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]+	543.23508	219.5
[M+Na]+	565.21702	222.5
[M-H]-	541.22052	227.7
[M+NH4]+	560.26162	221.6
[M+K]+	581.19096	217.5
[M+H-H2O]+	525.22506	207.8
[M+HCOO]-	587.22600	226.6
[M+CH3COO]-	601.24165	223.8
[M+Na-2H]-	563.20247	211.2
[M]+	542.22725	216.6
[M]-	542.22835	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.23508

219.5

[M+Na]+

565.21702

222.5

[M-H]-

541.22052

227.7

[M+NH4]+

560.26162

221.6

[M+K]+

581.19096

217.5

[M+H-H2O]+

525.22506

207.8

[M+HCOO]-

587.22600

226.6

[M+CH3COO]-

601.24165

223.8

[M+Na-2H]-

563.20247

211.2

[M]+

542.22725

216.6

[M]-

542.22835

216.6

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

Schembl1763742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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