CID 113338

63549-43-9

Structural Information

Molecular Formula
C31H34N2O8S2
SMILES
C1CC2=CC(=C(C3=C2N(C1)CCC3)O)C(C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C5=C(C6=C7C(=C5)CCCN7CCC6)O
InChI
InChI=1S/C31H34N2O8S2/c34-30-22-7-3-13-32-11-1-5-18(28(22)32)15-24(30)27(21-10-9-20(42(36,37)38)17-26(21)43(39,40)41)25-16-19-6-2-12-33-14-4-8-23(29(19)33)31(25)35/h9-10,15-17,27,34-35H,1-8,11-14H2,(H,36,37,38)(H,39,40,41)
InChIKey
QIVGPQXLZYCSEP-UHFFFAOYSA-N
Compound name
4-[bis(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.17566 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.18294 225.7
[M+Na]+ 649.16488 235.0
[M+NH4]+ 644.20948 230.3
[M+K]+ 665.13882 228.2
[M-H]- 625.16838 227.1
[M+Na-2H]- 647.15033 228.0
[M]+ 626.17511 228.2
[M]- 626.17621 228.2
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.