CID 8627

Solasulfone

Structural Information

Molecular Formula
C30H32N2O14S5
SMILES
C1=CC=C(C=C1)C(CC(NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)NC(CC(C4=CC=CC=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H32N2O14S5/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
HCCUQCPVNVAHMV-UHFFFAOYSA-N
Compound name
1-phenyl-3-[4-[4-[(3-phenyl-1,3-disulfopropyl)amino]phenyl]sulfonylanilino]propane-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

2234
Patents

804.0457 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.05298 246.0
[M+Na]+ 827.03492 253.7
[M+NH4]+ 822.07952 250.3
[M+K]+ 843.00886 251.0
[M-H]- 803.03842 244.7
[M+Na-2H]- 825.02037 272.1
[M]+ 804.04515 248.6
[M]- 804.04625 248.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe