PubChemLite - Schembl6297757 (C25H33NO4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H33NO4S/c1-15(2)25(9-7-17-8-10-29-14-17)13-20(27)22(23(28)30-25)31-21-11-16(3)19(26)12-18(21)24(4,5)6/h8,10-12,14-15,27H,7,9,13,26H2,1-6H3

InChIKey

POYVVMPALMPODN-UHFFFAOYSA-N

Compound name

5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-2-[2-(furan-3-yl)ethyl]-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]+	444.22032	209.1
[M+Na]+	466.20226	215.4
[M-H]-	442.20576	218.6
[M+NH4]+	461.24686	219.5
[M+K]+	482.17620	212.8
[M+H-H2O]+	426.21030	203.0
[M+HCOO]-	488.21124	219.8
[M+CH3COO]-	502.22689	232.4
[M+Na-2H]-	464.18771	206.0
[M]+	443.21249	214.2
[M]-	443.21359	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.22032

209.1

[M+Na]+

466.20226

215.4

[M-H]-

442.20576

218.6

[M+NH4]+

461.24686

219.5

[M+K]+

482.17620

212.8

[M+H-H2O]+

426.21030

203.0

[M+HCOO]-

488.21124

219.8

[M+CH3COO]-

502.22689

232.4

[M+Na-2H]-

464.18771

206.0

[M]+

443.21249

214.2

[M]-

443.21359

214.2

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

Schembl6297757

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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