PubChemLite - Schembl1763788 (C27H22N6O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)C5=CN=C(S5)C6=NC=CS6

InChI

InChI=1S/C27H22N6O4S2/c1-37-18-14-30-21(19-15-31-25(39-19)24-28-7-12-38-24)22-20(18)17(13-29-22)23(34)27(36)33-10-8-32(9-11-33)26(35)16-5-3-2-4-6-16/h2-7,12-15,29H,8-11H2,1H3

InChIKey

OOPXNFRDBOSLNU-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]-1H-pyrrolo[2,3-c]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]+	559.12168	220.9
[M+Na]+	581.10362	230.0
[M-H]-	557.10712	231.8
[M+NH4]+	576.14822	224.1
[M+K]+	597.07756	223.9
[M+H-H2O]+	541.11166	214.5
[M+HCOO]-	603.11260	226.5
[M+CH3COO]-	617.12825	227.6
[M+Na-2H]-	579.08907	213.8
[M]+	558.11385	226.1
[M]-	558.11495	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.12168

220.9

[M+Na]+

581.10362

230.0

[M-H]-

557.10712

231.8

[M+NH4]+

576.14822

224.1

[M+K]+

597.07756

223.9

[M+H-H2O]+

541.11166

214.5

[M+HCOO]-

603.11260

226.5

[M+CH3COO]-

617.12825

227.6

[M+Na-2H]-

579.08907

213.8

[M]+

558.11385

226.1

[M]-

558.11495

226.1

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

Schembl1763788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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