CID 16074362

Schembl5762849

Structural Information

Molecular Formula
C26H26O4S
SMILES
C1CCC(C1)C2(CC(=O)C(C(=O)O2)SC3=CC=CC=C3)CCC#CC4=CC(=CC=C4)O
InChI
InChI=1S/C26H26O4S/c27-21-13-8-10-19(17-21)9-6-7-16-26(20-11-4-5-12-20)18-23(28)24(25(29)30-26)31-22-14-2-1-3-15-22/h1-3,8,10,13-15,17,20,24,27H,4-5,7,11-12,16,18H2
InChIKey
LCDFGZWIQICSRU-UHFFFAOYSA-N
Compound name
6-cyclopentyl-6-[4-(3-hydroxyphenyl)but-3-ynyl]-3-phenylsulfanyloxane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

434.15518 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.16246 212.1
[M+Na]+ 457.14440 220.9
[M-H]- 433.14790 220.2
[M+NH4]+ 452.18900 222.2
[M+K]+ 473.11834 211.0
[M+H-H2O]+ 417.15244 198.4
[M+HCOO]- 479.15338 218.4
[M+CH3COO]- 493.16903 218.4
[M+Na-2H]- 455.12985 207.1
[M]+ 434.15463 205.3
[M]- 434.15573 205.3
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

patents stripe