PubChemLite - Schembl1475489 (C26H22N8O5)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C4=CC=CC=C4)C5=NNC(=O)O5)CC3)N6C=CN=N6

InChI

InChI=1S/C26H22N8O5/c1-38-18-14-28-23(34-12-9-29-32-34)21-20(18)17(13-27-21)22(35)25(36)33-10-7-16(8-11-33)19(15-5-3-2-4-6-15)24-30-31-26(37)39-24/h2-6,9,12-14,27H,7-8,10-11H2,1H3,(H,31,37)

InChIKey

FAYAIYSOGGXWRD-UHFFFAOYSA-N

Compound name

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2-oxo-3H-1,3,4-oxadiazol-5-yl)-phenylmethylidene]piperidin-1-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]+	527.17858	211.3
[M+Na]+	549.16052	217.6
[M-H]-	525.16402	219.4
[M+NH4]+	544.20512	208.6
[M+K]+	565.13446	211.8
[M+H-H2O]+	509.16856	199.8
[M+HCOO]-	571.16950	219.7
[M+CH3COO]-	585.18515	216.5
[M+Na-2H]-	547.14597	205.3
[M]+	526.17075	211.7
[M]-	526.17185	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.17858

211.3

[M+Na]+

549.16052

217.6

[M-H]-

525.16402

219.4

[M+NH4]+

544.20512

208.6

[M+K]+

565.13446

211.8

[M+H-H2O]+

509.16856

199.8

[M+HCOO]-

571.16950

219.7

[M+CH3COO]-

585.18515

216.5

[M+Na-2H]-

547.14597

205.3

[M]+

526.17075

211.7

[M]-

526.17185

211.7

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

Schembl1475489

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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