PubChemLite - Schembl6297634 (C26H34N2O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H34N2O4S/c1-16(2)26(8-7-18-12-27-15-28-13-18)11-21(30)23(24(31)32-26)33-22-9-17(3)19(14-29)10-20(22)25(4,5)6/h9-10,12-13,15-16,29-30H,7-8,11,14H2,1-6H3

InChIKey

GAUJAJAMAJWHNY-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-2-(2-pyrimidin-5-ylethyl)-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]+	471.23122	214.9
[M+Na]+	493.21316	220.8
[M-H]-	469.21666	219.7
[M+NH4]+	488.25776	220.5
[M+K]+	509.18710	216.2
[M+H-H2O]+	453.22120	205.7
[M+HCOO]-	515.22214	220.7
[M+CH3COO]-	529.23779	233.6
[M+Na-2H]-	491.19861	212.8
[M]+	470.22339	219.4
[M]-	470.22449	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.23122

214.9

[M+Na]+

493.21316

220.8

[M-H]-

469.21666

219.7

[M+NH4]+

488.25776

220.5

[M+K]+

509.18710

216.2

[M+H-H2O]+

453.22120

205.7

[M+HCOO]-

515.22214

220.7

[M+CH3COO]-

529.23779

233.6

[M+Na-2H]-

491.19861

212.8

[M]+

470.22339

219.4

[M]-

470.22449

219.4

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

Schembl6297634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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