PubChemLite - Schembl2629057 (C26H22N4O7)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CC=C(O5)C(=O)O

InChI

InChI=1S/C26H22N4O7/c1-36-19-14-28-21(17-7-8-18(37-17)26(34)35)22-20(19)16(13-27-22)23(31)25(33)30-11-9-29(10-12-30)24(32)15-5-3-2-4-6-15/h2-8,13-14,27H,9-12H2,1H3,(H,34,35)

InChIKey

SZVYZBVEMXQYLE-UHFFFAOYSA-N

Compound name

5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]furan-2-carboxylic 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]+	503.15611	211.7
[M+Na]+	525.13805	215.8
[M-H]-	501.14155	219.5
[M+NH4]+	520.18265	213.1
[M+K]+	541.11199	213.0
[M+H-H2O]+	485.14609	201.4
[M+HCOO]-	547.14703	221.4
[M+CH3COO]-	561.16268	217.7
[M+Na-2H]-	523.12350	206.2
[M]+	502.14828	212.7
[M]-	502.14938	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.15611

211.7

[M+Na]+

525.13805

215.8

[M-H]-

501.14155

219.5

[M+NH4]+

520.18265

213.1

[M+K]+

541.11199

213.0

[M+H-H2O]+

485.14609

201.4

[M+HCOO]-

547.14703

221.4

[M+CH3COO]-

561.16268

217.7

[M+Na-2H]-

523.12350

206.2

[M]+

502.14828

212.7

[M]-

502.14938

212.7

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

Schembl2629057

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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