CID 139031841

67340-41-4

Structural Information

Molecular Formula
C32H18N8O6S2
SMILES
C1=CC=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C(=C(N6)N3)C=CC=C7S(=O)(=O)O)C8=CC=CC=C85)C9=C4C(=CC=C9)S(=O)(=O)O
InChI
InChI=1S/C32H18N8O6S2/c41-47(42,43)21-13-5-11-19-23(21)32-38-28-18-10-4-2-8-16(18)26(34-28)36-30-20-12-6-14-22(48(44,45)46)24(20)31(40-30)37-27-17-9-3-1-7-15(17)25(33-27)35-29(19)39-32/h1-14H,(H,41,42,43)(H,44,45,46)(H2,33,34,35,36,37,38,39,40)
InChIKey
SBHUSIRETWEGHQ-UHFFFAOYSA-N
Compound name
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

674.0791 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.08638 254.2
[M+Na]+ 697.06832 264.5
[M+NH4]+ 692.11292 258.8
[M+K]+ 713.04226 263.0
[M-H]- 673.07182 255.9
[M+Na-2H]- 695.05377 253.4
[M]+ 674.07855 257.3
[M]- 674.07965 257.3
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.