PubChemLite - Ag-021541 (C27H31ClN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=NC(=NN12)SC3=C(CC(OC3=O)(CCC4=CC(=C(C=C4OC)OC)Cl)C5CCCC5)O)C

InChI

InChI=1S/C27H31ClN4O5S/c1-15-11-16(2)32-25(29-15)30-26(31-32)38-23-20(33)14-27(37-24(23)34,18-7-5-6-8-18)10-9-17-12-19(28)22(36-4)13-21(17)35-3/h11-13,18,33H,5-10,14H2,1-4H3

InChIKey

MKOFABQFNUCNTD-UHFFFAOYSA-N

Compound name

2-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-4-hydroxy-3H-pyran-6-one

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]+	559.17763	230.7
[M+Na]+	581.15957	240.7
[M-H]-	557.16307	240.1
[M+NH4]+	576.20417	236.4
[M+K]+	597.13351	235.4
[M+H-H2O]+	541.16761	221.8
[M+HCOO]-	603.16855	234.7
[M+CH3COO]-	617.18420	237.8
[M+Na-2H]-	579.14502	224.0
[M]+	558.16980	240.8
[M]-	558.17090	240.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.17763

230.7

[M+Na]+

581.15957

240.7

[M-H]-

557.16307

240.1

[M+NH4]+

576.20417

236.4

[M+K]+

597.13351

235.4

[M+H-H2O]+

541.16761

221.8

[M+HCOO]-

603.16855

234.7

[M+CH3COO]-

617.18420

237.8

[M+Na-2H]-

579.14502

224.0

[M]+

558.16980

240.8

[M]-

558.17090

240.8

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

Ag-021541

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe