CID 171364902

Sulfosungeidine e

Structural Information

Molecular Formula
C30H23NO7S2
SMILES
CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@H](C4=CC=CC=C24)N(C3)C5=C6C=C7C=C[C@H]([C@@H](C7=C8C6=C(C=C5)C(=O)S8)OS(=O)(=O)O)O
InChI
InChI=1S/C30H23NO7S2/c1-13-10-22(33)25-15-4-2-3-5-16(15)27-23(13)19(25)12-31(27)20-8-7-17-26-18(20)11-14-6-9-21(32)28(38-40(35,36)37)24(14)29(26)39-30(17)34/h2-11,19,21,23,25,27-28,32H,12H2,1H3,(H,35,36,37)/t19-,21+,23-,25-,27-,28-/m0/s1
InChIKey
AGGXWTWEDJRFOX-LAQSNJLJSA-N
Compound name
[(3R,4R)-4-hydroxy-10-[(2R,5S,6R,10R)-7-methyl-9-oxo-3-azatetracyclo[9.4.0.02,6.05,10]pentadeca-1(15),7,11,13-tetraen-3-yl]-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,5,7,9,11,13(16)-hexaen-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.0916 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.09888 225.1
[M+Na]+ 596.08082 236.9
[M+NH4]+ 591.12542 232.9
[M+K]+ 612.05476 230.3
[M-H]- 572.08432 227.6
[M+Na-2H]- 594.06627 224.4
[M]+ 573.09105 228.5
[M]- 573.09215 228.5
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.