CID 171364910

Sulfosungeidine f

Structural Information

Molecular Formula
C30H21NO7S2
SMILES
CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@H]4C5=C(C=CC=C25)C6=C7C=C[C@H]([C@@H](C7=C8C9=C(C=CC(=C69)N4C3)C(=O)S8)OS(=O)(=O)O)O
InChI
InChI=1S/C30H21NO7S2/c1-11-9-19(33)21-12-3-2-4-13-22-14-6-8-18(32)28(38-40(35,36)37)25(14)29-24-15(30(34)39-29)5-7-17(26(22)24)31-10-16(21)20(11)27(31)23(12)13/h2-9,16,18,20-21,27-28,32H,10H2,1H3,(H,35,36,37)/t16-,18+,20-,21-,27+,28-/m0/s1
InChIKey
SSQRKOPMCGMNEI-WZCLLJMXSA-N
Compound name
[(8R,9R,13R,14S,25R,26R)-26-hydroxy-10-methyl-12,21-dioxo-22-thia-16-azanonacyclo[18.9.2.02,7.06,13.08,16.09,14.017,30.023,31.024,29]hentriaconta-1(29),2(7),3,5,10,17(30),18,20(31),23,27-decaen-25-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.0759 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.08318 223.9
[M+Na]+ 594.06512 233.4
[M+NH4]+ 589.10972 231.5
[M+K]+ 610.03906 228.0
[M-H]- 570.06862 224.1
[M+Na-2H]- 592.05057 219.8
[M]+ 571.07535 226.4
[M]- 571.07645 226.4
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.