PubChemLite - Schembl1763909 (C28H25N7O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C6=CC=CC=C6N=N5)OC

InChI

InChI=1S/C28H25N7O4/c1-17-16-33(12-13-34(17)27(37)18-8-4-3-5-9-18)28(38)25(36)19-14-29-24-23(19)22(39-2)15-30-26(24)35-21-11-7-6-10-20(21)31-32-35/h3-11,14-15,17,29H,12-13,16H2,1-2H3/t17-/m1/s1

InChIKey

YLGJHKSWWXBIIJ-QGZVFWFLSA-N

Compound name

1-[7-(benzotriazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-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]+	524.20408	221.9
[M+Na]+	546.18602	228.8
[M-H]-	522.18952	228.0
[M+NH4]+	541.23062	221.8
[M+K]+	562.15996	221.2
[M+H-H2O]+	506.19406	208.8
[M+HCOO]-	568.19500	230.2
[M+CH3COO]-	582.21065	226.8
[M+Na-2H]-	544.17147	218.2
[M]+	523.19625	223.3
[M]-	523.19735	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.20408

221.9

[M+Na]+

546.18602

228.8

[M-H]-

522.18952

228.0

[M+NH4]+

541.23062

221.8

[M+K]+

562.15996

221.2

[M+H-H2O]+

506.19406

208.8

[M+HCOO]-

568.19500

230.2

[M+CH3COO]-

582.21065

226.8

[M+Na-2H]-

544.17147

218.2

[M]+

523.19625

223.3

[M]-

523.19735

223.3

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

Schembl1763909

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe