CID 394056

Nsc697174

Structural Information

Molecular Formula
C24H26N4O6S2
SMILES
C1=CC(=C(C=C1O)SC2=NN=C(O2)CCCCCCCCC3=NN=C(O3)SC4=C(C=CC(=C4)O)O)O
InChI
InChI=1S/C24H26N4O6S2/c29-15-9-11-17(31)19(13-15)35-23-27-25-21(33-23)7-5-3-1-2-4-6-8-22-26-28-24(34-22)36-20-14-16(30)10-12-18(20)32/h9-14,29-32H,1-8H2
InChIKey
XFLZRSKHXHXXRV-UHFFFAOYSA-N
Compound name
2-[[5-[8-[5-(2,5-dihydroxyphenyl)sulfanyl-1,3,4-oxadiazol-2-yl]octyl]-1,3,4-oxadiazol-2-yl]sulfanyl]benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.1294 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.13668 215.3
[M+Na]+ 553.11862 224.3
[M-H]- 529.12212 221.3
[M+NH4]+ 548.16322 215.7
[M+K]+ 569.09256 218.1
[M+H-H2O]+ 513.12666 208.4
[M+HCOO]- 575.12760 221.7
[M+CH3COO]- 589.14325 222.0
[M+Na-2H]- 551.10407 210.8
[M]+ 530.12885 225.2
[M]- 530.12995 225.2
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.