CID 6447588

2,2'-stilbenedisulfonic acid, 4-(4,6-dianilino-s-triazin-2-yl)amino-4'-(4-anilino-6-(diethylamino)-s-triazin-2-yl)amino-, disodium salt

Structural Information

Molecular Formula
C42H40N12O6S2
SMILES
CCN(CC)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC5=CC=CC=C5)NC6=CC=CC=C6)S(=O)(=O)O)S(=O)(=O)O)NC7=CC=CC=C7
InChI
InChI=1S/C42H40N12O6S2/c1-3-54(4-2)42-52-40(45-32-18-12-7-13-19-32)51-41(53-42)47-34-25-23-29(36(27-34)62(58,59)60)21-20-28-22-24-33(26-35(28)61(55,56)57)46-39-49-37(43-30-14-8-5-9-15-30)48-38(50-39)44-31-16-10-6-11-17-31/h5-27H,3-4H2,1-2H3,(H,55,56,57)(H,58,59,60)(H2,45,47,51,52,53)(H3,43,44,46,48,49,50)/b21-20+
InChIKey
IBNXYMHWZDQWQE-QZQOTICOSA-N
Compound name
2-[(E)-2-[4-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.26355 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.27083 269.7
[M+Na]+ 895.25277 282.8
[M-H]- 871.25627 265.9
[M+NH4]+ 890.29737 274.0
[M+K]+ 911.22671 265.2
[M+H-H2O]+ 855.26081 248.5
[M+HCOO]- 917.26175 274.6
[M+CH3COO]- 931.27740 277.2
[M+Na-2H]- 893.23822 284.8
[M]+ 872.26300 313.8
[M]- 872.26410 313.8
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.