PubChemLite - Schembl1763488 (C27H25N7O4)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=N4)C5=CN=C(C=N5)C6CC6

InChI

InChI=1S/C27H25N7O4/c1-38-21-15-32-23(20-14-29-19(13-30-20)16-5-6-16)24-22(21)17(12-31-24)25(35)27(37)34-10-8-33(9-11-34)26(36)18-4-2-3-7-28-18/h2-4,7,12-16,31H,5-6,8-11H2,1H3

InChIKey

POATWJWBQTXUAV-UHFFFAOYSA-N

Compound name

1-[7-(5-cyclopropylpyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(pyridine-2-carbonyl)piperazin-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]+	512.20408	233.6
[M+Na]+	534.18602	240.3
[M-H]-	510.18952	239.4
[M+NH4]+	529.23062	226.8
[M+K]+	550.15996	230.3
[M+H-H2O]+	494.19406	220.5
[M+HCOO]-	556.19500	241.4
[M+CH3COO]-	570.21065	236.4
[M+Na-2H]-	532.17147	229.5
[M]+	511.19625	233.4
[M]-	511.19735	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.20408

233.6

[M+Na]+

534.18602

240.3

[M-H]-

510.18952

239.4

[M+NH4]+

529.23062

226.8

[M+K]+

550.15996

230.3

[M+H-H2O]+

494.19406

220.5

[M+HCOO]-

556.19500

241.4

[M+CH3COO]-

570.21065

236.4

[M+Na-2H]-

532.17147

229.5

[M]+

511.19625

233.4

[M]-

511.19735

233.4

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

Schembl1763488

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe