PubChemLite - 2h-pyran-2-one, 3-[[2-amino-5-(1,1-dimethylethyl)-6-benzothiazolyl]thio]-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-6-[2-(3-thienyl)ethyl]- (C25H30N2O3S3)

Structural Information

Molecular Formula

SMILES

CC(C)C1(CC(=C(C(=O)O1)SC2=CC3=C(C=C2C(C)(C)C)N=C(S3)N)O)CCC4=CSC=C4

InChI

InChI=1S/C25H30N2O3S3/c1-14(2)25(8-6-15-7-9-31-13-15)12-18(28)21(22(29)30-25)32-19-11-20-17(27-23(26)33-20)10-16(19)24(3,4)5/h7,9-11,13-14,28H,6,8,12H2,1-5H3,(H2,26,27)

InChIKey

IXRRVCILOFQATC-UHFFFAOYSA-N

Compound name

5-[(2-amino-5-tert-butyl-1,3-benzothiazol-6-yl)sulfanyl]-4-hydroxy-2-propan-2-yl-2-(2-thiophen-3-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]+	503.14913	214.9
[M+Na]+	525.13107	223.5
[M-H]-	501.13457	222.2
[M+NH4]+	520.17567	226.3
[M+K]+	541.10501	216.9
[M+H-H2O]+	485.13911	211.3
[M+HCOO]-	547.14005	217.1
[M+CH3COO]-	561.15570	222.4
[M+Na-2H]-	523.11652	213.3
[M]+	502.14130	220.9
[M]-	502.14240	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14913

214.9

[M+Na]+

525.13107

223.5

[M-H]-

501.13457

222.2

[M+NH4]+

520.17567

226.3

[M+K]+

541.10501

216.9

[M+H-H2O]+

485.13911

211.3

[M+HCOO]-

547.14005

217.1

[M+CH3COO]-

561.15570

222.4

[M+Na-2H]-

523.11652

213.3

[M]+

502.14130

220.9

[M]-

502.14240

220.9

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

2h-pyran-2-one, 3-[[2-amino-5-(1,1-dimethylethyl)-6-benzothiazolyl]thio]-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-6-[2-(3-thienyl)ethyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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