PubChemLite - Schembl1763988 (C26H25N5O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=NC=C(S1)C2=C3C(=NC=C2)C(=CN3)C(=O)C(=O)N4CCN(C[C@H]4C)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H25N5O4S/c1-3-35-26-29-14-20(36-26)18-9-10-27-22-19(13-28-21(18)22)23(32)25(34)31-12-11-30(15-16(31)2)24(33)17-7-5-4-6-8-17/h4-10,13-14,16,28H,3,11-12,15H2,1-2H3/t16-/m1/s1

InChIKey

QYVAHHGUNCSDQL-MRXNPFEDSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[7-(2-ethoxy-1,3-thiazol-5-yl)-1H-pyrrolo[3,2-b]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]+	504.17000	217.5
[M+Na]+	526.15194	223.9
[M-H]-	502.15544	224.7
[M+NH4]+	521.19654	221.3
[M+K]+	542.12588	217.6
[M+H-H2O]+	486.15998	207.7
[M+HCOO]-	548.16092	224.7
[M+CH3COO]-	562.17657	223.6
[M+Na-2H]-	524.13739	210.8
[M]+	503.16217	220.1
[M]-	503.16327	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.17000

217.5

[M+Na]+

526.15194

223.9

[M-H]-

502.15544

224.7

[M+NH4]+

521.19654

221.3

[M+K]+

542.12588

217.6

[M+H-H2O]+

486.15998

207.7

[M+HCOO]-

548.16092

224.7

[M+CH3COO]-

562.17657

223.6

[M+Na-2H]-

524.13739

210.8

[M]+

503.16217

220.1

[M]-

503.16327

220.1

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

Schembl1763988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe