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 229.5
[M+Na]+ 594.06512 234.3
[M-H]- 570.06862 232.3
[M+NH4]+ 589.10972 242.2
[M+K]+ 610.03906 233.5
[M+H-H2O]+ 554.07316 228.5
[M+HCOO]- 616.07410 223.7
[M+CH3COO]- 630.08975 233.3
[M+Na-2H]- 592.05057 233.6
[M]+ 571.07535 237.6
[M]- 571.07645 237.6
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.