CID 54677068

Schembl6302785

Structural Information

Molecular Formula
C26H35NO4S2
SMILES
CC1=CC(=C(C=C1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(S3)CO)C(C)C)O
InChI
InChI=1S/C26H35NO4S2/c1-15(2)26(10-9-17-7-8-18(14-28)32-17)13-21(29)23(24(30)31-26)33-22-11-16(3)20(27)12-19(22)25(4,5)6/h7-8,11-12,15,28-29H,9-10,13-14,27H2,1-6H3
InChIKey
QWUWWCRQAPLLSZ-UHFFFAOYSA-N
Compound name
5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

489.20074 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.20802 214.6
[M+Na]+ 512.18996 219.8
[M-H]- 488.19346 220.9
[M+NH4]+ 507.23456 224.0
[M+K]+ 528.16390 214.2
[M+H-H2O]+ 472.19800 209.0
[M+HCOO]- 534.19894 218.9
[M+CH3COO]- 548.21459 237.7
[M+Na-2H]- 510.17541 209.9
[M]+ 489.20019 219.0
[M]- 489.20129 219.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.