CID 135959812

14285-61-1

Structural Information

Molecular Formula
C32H18N8O3S
SMILES
C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)S(=O)(=O)O)C9=CC=CC=C94
InChI
InChI=1S/C32H18N8O3S/c41-44(42,43)16-13-14-23-24(15-16)32-39-30-22-12-6-5-11-21(22)28(37-30)35-26-18-8-2-1-7-17(18)25(33-26)34-27-19-9-3-4-10-20(19)29(36-27)38-31(23)40-32/h1-15H,(H,41,42,43)(H2,33,34,35,36,37,38,39,40)
InChIKey
OJJPUCYDVKJTJP-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

594.12225 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.12953 226.6
[M+Na]+ 617.11147 244.6
[M+NH4]+ 612.15607 232.6
[M+K]+ 633.08541 241.6
[M-H]- 593.11497 228.1
[M+Na-2H]- 615.09692 227.8
[M]+ 594.12170 230.2
[M]- 594.12280 230.2
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

patents stripe