CID 113338

Einecs 264-305-2

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 227.6
[M+Na]+ 649.16488 226.1
[M-H]- 625.16838 226.1
[M+NH4]+ 644.20948 226.7
[M+K]+ 665.13882 222.9
[M+H-H2O]+ 609.17292 219.5
[M+HCOO]- 671.17386 214.8
[M+CH3COO]- 685.18951 227.3
[M+Na-2H]- 647.15033 234.6
[M]+ 626.17511 225.8
[M]- 626.17621 225.8
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.