CID 6013640

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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonic acid

Structural Information

Molecular Formula
C32H18N8O6S2
SMILES
C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=C(C=C(C=C8)S(=O)(=O)O)C(=N7)N=C2N3)C9=C4C=CC(=C9)S(=O)(=O)O
InChI
InChI=1S/C32H18N8O6S2/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32/h1-14H,(H,41,42,43)(H,44,45,46)(H2,33,34,35,36,37,38,39,40)
InChIKey
ACFVOZPNAKNVLN-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(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-6,24-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
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 243.6
[M+Na]+ 697.06832 259.1
[M-H]- 673.07182 238.3
[M+NH4]+ 692.11292 247.3
[M+K]+ 713.04226 225.3
[M+H-H2O]+ 657.07636 218.5
[M+HCOO]- 719.07730 248.6
[M+CH3COO]- 733.09295 251.6
[M+Na-2H]- 695.05377 222.1
[M]+ 674.07855 270.7
[M]- 674.07965 270.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.