CID 136048266

72152-55-7

Structural Information

Molecular Formula
C32H18N8O12S4
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)C3=NC4=NC(=NC5=C6C=CC=C(C6=C(N5)N=C7C8=C(C=C(C=C8)S(=O)(=O)O)C(=N7)N=C2N3)S(=O)(=O)O)C9=C4C=CC=C9S(=O)(=O)O
InChI
InChI=1S/C32H18N8O12S4/c41-53(42,43)13-10-11-14-18(12-13)29-33-25(14)35-30-23-16(5-2-8-20(23)55(47,48)49)27(37-30)39-32-24-17(6-3-9-21(24)56(50,51)52)28(40-32)38-31-22-15(26(34-29)36-31)4-1-7-19(22)54(44,45)46/h1-12H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37,38,39,40)
InChIKey
AZIRNWOLVJNKPS-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,14,23,33-tetrasulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.9927 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.99998 251.0
[M+Na]+ 856.98192 268.4
[M-H]- 832.98542 247.7
[M+NH4]+ 852.02652 255.9
[M+K]+ 872.95586 253.6
[M+H-H2O]+ 816.98996 236.6
[M+HCOO]- 878.99090 256.9
[M+CH3COO]- 893.00655 259.6
[M+Na-2H]- 854.96737 231.9
[M]+ 833.99215 281.4
[M]- 833.99325 281.4
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.