PubChemLite - 263843-01-2 (C31H39N3O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CN(C=N2)C)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)N)C(C)C)O

InChI

InChI=1S/C31H39N3O6S2/c1-19(2)31(13-12-21-8-10-22(32)11-9-21)16-24(35)28(29(36)39-31)41-26-14-20(3)25(15-23(26)30(4,5)6)40-42(37,38)27-17-34(7)18-33-27/h8-11,14-15,17-19,35H,12-13,16,32H2,1-7H3

InChIKey

ZTSRSXBHQPCBCE-UHFFFAOYSA-N

Compound name

[4-[[2-[2-(4-aminophenyl)ethyl]-4-hydroxy-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-5-tert-butyl-2-methylphenyl] 1-methylimidazole-4-sulfonate

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]+	614.23528	243.6
[M+Na]+	636.21722	248.6
[M-H]-	612.22072	251.9
[M+NH4]+	631.26182	245.2
[M+K]+	652.19116	244.3
[M+H-H2O]+	596.22526	235.7
[M+HCOO]-	658.22620	246.1
[M+CH3COO]-	672.24185	260.3
[M+Na-2H]-	634.20267	241.4
[M]+	613.22745	250.7
[M]-	613.22855	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.23528

243.6

[M+Na]+

636.21722

248.6

[M-H]-

612.22072

251.9

[M+NH4]+

631.26182

245.2

[M+K]+

652.19116

244.3

[M+H-H2O]+

596.22526

235.7

[M+HCOO]-

658.22620

246.1

[M+CH3COO]-

672.24185

260.3

[M+Na-2H]-

634.20267

241.4

[M]+

613.22745

250.7

[M]-

613.22855

250.7

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

263843-01-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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