CID 75888

2538-84-3

Structural Information

Molecular Formula
C36H22O10S2
SMILES
COC1=C2C3=C4C(=C(C5=CC=CC=C5C4=C1)OS(=O)(=O)O)C=CC3=C6C=CC7=C(C8=CC=CC=C8C9=CC(=C2C6=C79)OC)OS(=O)(=O)O
InChI
InChI=1S/C36H22O10S2/c1-43-27-15-25-17-7-3-5-9-21(17)35(45-47(37,38)39)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)46-48(40,41)42)16-28(44-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3,(H,37,38,39)(H,40,41,42)
InChIKey
KCMFSDZVTDTUCH-UHFFFAOYSA-N
Compound name
(30,34-dimethoxy-21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3,5(33),6,8,10,12,14,16,18,20,22,24,26,28,31-heptadecaenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

69
Patents

678.0654 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.07268 249.6
[M+Na]+ 701.05462 268.6
[M+NH4]+ 696.09922 257.0
[M+K]+ 717.02856 255.7
[M-H]- 677.05812 253.4
[M+Na-2H]- 699.04007 254.5
[M]+ 678.06485 255.1
[M]- 678.06595 255.1
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