CID 644084

112269-92-8

Structural Information

Molecular Formula
C28H24O16S4
SMILES
C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
JFYBCAFLVNKHHG-UHFFFAOYSA-N
Compound name
25,26,27,28-tetrahydroxypentacyclo[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-5,11,17,23-tetrasulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

41
References

100
Patents

743.9947 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.00198 242.7
[M+Na]+ 766.98392 256.5
[M-H]- 742.98742 243.8
[M+NH4]+ 762.02852 247.7
[M+K]+ 782.95786 237.9
[M+H-H2O]+ 726.99196 228.1
[M+HCOO]- 788.99290 249.4
[M+CH3COO]- 803.00855 252.8
[M+Na-2H]- 764.96937 253.4
[M]+ 743.99415 268.6
[M]- 743.99525 268.6
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.