PubChemLite - Schembl6702872 (C29H30ClN5O4S)

Structural Information

Molecular Formula

SMILES

CN1C=CN=C1SCC2CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C29H30ClN5O4S/c1-33-7-6-31-29(33)40-18-22-16-35-17-24(28(37)32-14-19-2-4-21(30)5-3-19)27(36)23-12-20(13-25(39-22)26(23)35)15-34-8-10-38-11-9-34/h2-7,12-13,17,22H,8-11,14-16,18H2,1H3,(H,32,37)

InChIKey

UDTMGJGVOJKUKD-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-[(1-methylimidazol-2-yl)sulfanylmethyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-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]+	580.17798	236.1
[M+Na]+	602.15992	242.9
[M-H]-	578.16342	245.1
[M+NH4]+	597.20452	236.1
[M+K]+	618.13386	237.4
[M+H-H2O]+	562.16796	224.0
[M+HCOO]-	624.16890	237.2
[M+CH3COO]-	638.18455	240.9
[M+Na-2H]-	600.14537	233.6
[M]+	579.17015	242.5
[M]-	579.17125	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.17798

236.1

[M+Na]+

602.15992

242.9

[M-H]-

578.16342

245.1

[M+NH4]+

597.20452

236.1

[M+K]+

618.13386

237.4

[M+H-H2O]+

562.16796

224.0

[M+HCOO]-

624.16890

237.2

[M+CH3COO]-

638.18455

240.9

[M+Na-2H]-

600.14537

233.6

[M]+

579.17015

242.5

[M]-

579.17125

242.5

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

Schembl6702872

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe