PubChemLite - Schembl1763357 (C28H29N5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CC1=NC=C(S1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC

InChI

InChI=1S/C28H29N5O4S/c1-17(2)13-22-29-16-21(38-22)24-25-23(20(37-3)15-31-24)19(14-30-25)26(34)28(36)33-11-9-32(10-12-33)27(35)18-7-5-4-6-8-18/h4-8,14-17,30H,9-13H2,1-3H3

InChIKey

IPOBOQJNRUOPEI-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[2-(2-methylpropyl)-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]+	532.20131	224.2
[M+Na]+	554.18325	229.2
[M-H]-	530.18675	231.2
[M+NH4]+	549.22785	226.7
[M+K]+	570.15719	223.3
[M+H-H2O]+	514.19129	214.4
[M+HCOO]-	576.19223	229.7
[M+CH3COO]-	590.20788	229.3
[M+Na-2H]-	552.16870	216.0
[M]+	531.19348	226.9
[M]-	531.19458	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.20131

224.2

[M+Na]+

554.18325

229.2

[M-H]-

530.18675

231.2

[M+NH4]+

549.22785

226.7

[M+K]+

570.15719

223.3

[M+H-H2O]+

514.19129

214.4

[M+HCOO]-

576.19223

229.7

[M+CH3COO]-

590.20788

229.3

[M+Na-2H]-

552.16870

216.0

[M]+

531.19348

226.9

[M]-

531.19458

226.9

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

Schembl1763357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe