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 223.4
[M+Na]+ 596.08082 229.5
[M-H]- 572.08432 227.9
[M+NH4]+ 591.12542 234.5
[M+K]+ 612.05476 225.6
[M+H-H2O]+ 556.08886 219.5
[M+HCOO]- 618.08980 220.2
[M+CH3COO]- 632.10545 228.5
[M+Na-2H]- 594.06627 226.2
[M]+ 573.09105 231.3
[M]- 573.09215 231.3
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.