PubChemLite - Schembl6296638 (C25H34N2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CSC(=N3)N)C(C)C)O

InChI

InChI=1S/C25H34N2O4S2/c1-14(2)25(8-7-17-13-32-23(26)27-17)11-19(29)21(22(30)31-25)33-20-9-15(3)16(12-28)10-18(20)24(4,5)6/h9-10,13-14,28-29H,7-8,11-12H2,1-6H3,(H2,26,27)

InChIKey

YZGXBGGCCVDPHX-UHFFFAOYSA-N

Compound name

2-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-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]+	491.20328	214.3
[M+Na]+	513.18522	219.9
[M-H]-	489.18872	219.5
[M+NH4]+	508.22982	222.3
[M+K]+	529.15916	214.3
[M+H-H2O]+	473.19326	208.2
[M+HCOO]-	535.19420	217.7
[M+CH3COO]-	549.20985	237.4
[M+Na-2H]-	511.17067	209.8
[M]+	490.19545	218.7
[M]-	490.19655	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.20328

214.3

[M+Na]+

513.18522

219.9

[M-H]-

489.18872

219.5

[M+NH4]+

508.22982

222.3

[M+K]+

529.15916

214.3

[M+H-H2O]+

473.19326

208.2

[M+HCOO]-

535.19420

217.7

[M+CH3COO]-

549.20985

237.4

[M+Na-2H]-

511.17067

209.8

[M]+

490.19545

218.7

[M]-

490.19655

218.7

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

Schembl6296638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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