PubChemLite - Schembl1763415 (C26H24N6O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C(=O)NC4=NC(=CS4)C)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H24N6O4S/c1-15-14-37-26(29-15)30-23(34)18-8-9-27-21-19(12-28-20(18)21)22(33)25(36)32-11-10-31(13-16(32)2)24(35)17-6-4-3-5-7-17/h3-9,12,14,16,28H,10-11,13H2,1-2H3,(H,29,30,34)/t16-/m1/s1

InChIKey

PXKHKLIMBBEESP-MRXNPFEDSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

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]+	517.16524	218.2
[M+Na]+	539.14718	223.5
[M-H]-	515.15068	225.6
[M+NH4]+	534.19178	221.0
[M+K]+	555.12112	217.5
[M+H-H2O]+	499.15522	208.8
[M+HCOO]-	561.15616	225.6
[M+CH3COO]-	575.17181	223.8
[M+Na-2H]-	537.13263	212.4
[M]+	516.15741	219.1
[M]-	516.15851	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.16524

218.2

[M+Na]+

539.14718

223.5

[M-H]-

515.15068

225.6

[M+NH4]+

534.19178

221.0

[M+K]+

555.12112

217.5

[M+H-H2O]+

499.15522

208.8

[M+HCOO]-

561.15616

225.6

[M+CH3COO]-

575.17181

223.8

[M+Na-2H]-

537.13263

212.4

[M]+

516.15741

219.1

[M]-

516.15851

219.1

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

Schembl1763415

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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