PubChemLite - Chembl288033 (C27H35NO3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C(C)C)O

InChI

InChI=1S/C27H35NO3S/c1-17(2)27(13-12-19-10-8-7-9-11-19)16-22(29)24(25(30)31-27)32-23-14-18(3)21(28)15-20(23)26(4,5)6/h7-11,14-15,17,29H,12-13,16,28H2,1-6H3

InChIKey

LUNWEOAIGOTBED-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-(2-phenylethyl)-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]+	454.24104	212.1
[M+Na]+	476.22298	217.4
[M-H]-	452.22648	220.1
[M+NH4]+	471.26758	221.3
[M+K]+	492.19692	212.8
[M+H-H2O]+	436.23102	203.8
[M+HCOO]-	498.23196	221.7
[M+CH3COO]-	512.24761	236.0
[M+Na-2H]-	474.20843	209.3
[M]+	453.23321	214.8
[M]-	453.23431	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.24104

212.1

[M+Na]+

476.22298

217.4

[M-H]-

452.22648

220.1

[M+NH4]+

471.26758

221.3

[M+K]+

492.19692

212.8

[M+H-H2O]+

436.23102

203.8

[M+HCOO]-

498.23196

221.7

[M+CH3COO]-

512.24761

236.0

[M+Na-2H]-

474.20843

209.3

[M]+

453.23321

214.8

[M]-

453.23431

214.8

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

Chembl288033

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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