CID 135991801

Solvent blue 129

Structural Information

Molecular Formula
C32H20N8O6S2
SMILES
C1=CC=C2C(=C1)C3/N=C\4/C5=CC=CC=C5C(=NC6=N/C(=N\C7=C8C=C(C=CC8C(=NC2=N3)N7)S(=O)(=O)O)/C9=C6C=C(C=C9)S(=O)(=O)O)N4
InChI
InChI=1S/C32H20N8O6S2/c41-47(42,43)15-9-11-21-23(13-15)32-38-29(21)36-27-18-6-2-1-5-17(18)25(34-27)33-26-19-7-3-4-8-20(19)28(35-26)37-31-24-14-16(48(44,45)46)10-12-22(24)30(39-31)40-32/h1-14,21,25H,(H,34,36,38)(H,41,42,43)(H,44,45,46)(H,33,35,37,39,40)
InChIKey
PDDAXHPZNVEGTQ-UHFFFAOYSA-N
Compound name
(10Z,29Z)-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),5,7,10,12,14,16,19,21(38),22,24,26,29,31,33,35-octadecaene-6,15-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

676.0947 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.10198 246.3
[M+Na]+ 699.08392 260.9
[M-H]- 675.08742 240.1
[M+NH4]+ 694.12852 249.3
[M+K]+ 715.05786 249.0
[M+H-H2O]+ 659.09196 217.6
[M+HCOO]- 721.09290 250.6
[M+CH3COO]- 735.10855 253.6
[M+Na-2H]- 697.06937 224.5
[M]+ 676.09415 271.0
[M]- 676.09525 271.0
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.