CID 135849760

Einecs 268-208-6

Structural Information

Molecular Formula
C32H18N8O6S2
SMILES
C1=CC=C2C(=C1)C3=NC4=C5C=CC(=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=C(C=CC=C9S(=O)(=O)O)C(=N8)N=C2N3)S(=O)(=O)O
InChI
InChI=1S/C32H18N8O6S2/c41-47(42,43)15-12-13-20-22(14-15)31-37-27-18-8-3-4-9-19(18)28(34-27)39-32-24-21(10-5-11-23(24)48(44,45)46)30(40-32)36-26-17-7-2-1-6-16(17)25(33-26)35-29(20)38-31/h1-14H,(H,41,42,43)(H,44,45,46)(H2,33,34,35,36,37,38,39,40)
InChIKey
VCCFOVDSANYHNZ-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(37),2,4(9),5,7,10(40),11,13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene-5,25-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 253.4
[M+Na]+ 697.06832 263.9
[M+NH4]+ 692.11292 258.1
[M+K]+ 713.04226 262.4
[M-H]- 673.07182 255.3
[M+Na-2H]- 695.05377 252.8
[M]+ 674.07855 256.7
[M]- 674.07965 256.7
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.