PubChemLite - Chembl74871 (C26H35N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CN=C(N=C3)N)C(C)C)O

InChI

InChI=1S/C26H35N3O4S/c1-15(2)26(8-7-17-12-28-24(27)29-13-17)11-20(31)22(23(32)33-26)34-21-9-16(3)18(14-30)10-19(21)25(4,5)6/h9-10,12-13,15,30-31H,7-8,11,14H2,1-6H3,(H2,27,28,29)

InChIKey

FHLRUGUMOBWMBN-UHFFFAOYSA-N

Compound name

2-[2-(2-aminopyrimidin-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-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]+	486.24211	220.0
[M+Na]+	508.22405	225.7
[M-H]-	484.22755	224.5
[M+NH4]+	503.26865	224.6
[M+K]+	524.19799	220.9
[M+H-H2O]+	468.23209	210.8
[M+HCOO]-	530.23303	226.0
[M+CH3COO]-	544.24868	239.9
[M+Na-2H]-	506.20950	217.1
[M]+	485.23428	223.3
[M]-	485.23538	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.24211

220.0

[M+Na]+

508.22405

225.7

[M-H]-

484.22755

224.5

[M+NH4]+

503.26865

224.6

[M+K]+

524.19799

220.9

[M+H-H2O]+

468.23209

210.8

[M+HCOO]-

530.23303

226.0

[M+CH3COO]-

544.24868

239.9

[M+Na-2H]-

506.20950

217.1

[M]+

485.23428

223.3

[M]-

485.23538

223.3

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

Chembl74871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe