CID 373831

Nsc650794

Structural Information

Molecular Formula
C40H48O8S4
SMILES
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)CSCCO)CC5=C(C1=CC(=C5)CSCCO)O)O)CSCCO)CSCCO
InChI
InChI=1S/C40H48O8S4/c41-1-5-49-21-25-9-29-17-31-11-26(22-50-6-2-42)13-33(38(31)46)19-35-15-28(24-52-8-4-44)16-36(40(35)48)20-34-14-27(23-51-7-3-43)12-32(39(34)47)18-30(10-25)37(29)45/h9-16,41-48H,1-8,17-24H2
InChIKey
GMGGHRPPKQVDHS-UHFFFAOYSA-N
Compound name
5,11,17,23-tetrakis(2-hydroxyethylsulfanylmethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,26,27,28-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.2232 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.23048 241.1
[M+Na]+ 807.21242 237.1
[M-H]- 783.21592 224.8
[M+NH4]+ 802.25702 235.2
[M+K]+ 823.18636 230.5
[M+H-H2O]+ 767.22046 241.5
[M+HCOO]- 829.22140 221.4
[M+CH3COO]- 843.23705 235.8
[M+Na-2H]- 805.19787 251.7
[M]+ 784.22265 245.9
[M]- 784.22375 245.9
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.