PubChemLite - Schembl12215204 (C27H24N8O5)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)C3=NN(N=N3)CC(=O)O)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65

InChI

InChI=1S/C27H24N8O5/c1-40-20-7-6-18(25-30-32-35(31-25)15-21(36)37)23-22(20)19(14-29-23)24(38)27(39)34-12-10-33(11-13-34)26-17-5-3-2-4-16(17)8-9-28-26/h2-9,14,29H,10-13,15H2,1H3,(H,36,37)

InChIKey

QJOBZPAHBGXQCK-UHFFFAOYSA-N

Compound name

2-[5-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]tetrazol-2-yl]acetic 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]+	541.19423	220.7
[M+Na]+	563.17617	226.9
[M-H]-	539.17967	224.8
[M+NH4]+	558.22077	217.8
[M+K]+	579.15011	219.5
[M+H-H2O]+	523.18421	207.9
[M+HCOO]-	585.18515	226.7
[M+CH3COO]-	599.20080	224.5
[M+Na-2H]-	561.16162	217.8
[M]+	540.18640	221.9
[M]-	540.18750	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.19423

220.7

[M+Na]+

563.17617

226.9

[M-H]-

539.17967

224.8

[M+NH4]+

558.22077

217.8

[M+K]+

579.15011

219.5

[M+H-H2O]+

523.18421

207.9

[M+HCOO]-

585.18515

226.7

[M+CH3COO]-

599.20080

224.5

[M+Na-2H]-

561.16162

217.8

[M]+

540.18640

221.9

[M]-

540.18750

221.9

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

Schembl12215204

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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