CID 136056645

Einecs 286-670-7

Structural Information

Molecular Formula
C63H79N25O9S2
SMILES
C1CN(CCN1CCN)C2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)N=NC7=C(C=C8C=C(C=CC8=C7O)NC9=NC(=NC(=N9)N1CCN(CC1)CCN)N1CCN(CC1)CCN)S(=O)(=O)O)S(=O)(=O)O)N1CCN(CC1)CCN
InChI
InChI=1S/C63H79N25O9S2/c64-13-17-81-21-29-85(30-22-81)60-71-58(72-61(75-60)86-31-23-82(18-14-65)24-32-86)69-47-9-11-49-42(37-47)39-51(98(92,93)94)53(55(49)89)79-77-45-3-1-41(2-4-45)57(91)68-44-5-7-46(8-6-44)78-80-54-52(99(95,96)97)40-43-38-48(10-12-50(43)56(54)90)70-59-73-62(87-33-25-83(19-15-66)26-34-87)76-63(74-59)88-35-27-84(20-16-67)28-36-88/h1-12,37-40,89-90H,13-36,64-67H2,(H,68,91)(H,92,93,94)(H,95,96,97)(H,69,71,72,75)(H,70,73,74,76)
InChIKey
FPUFPSAFWJVLNG-UHFFFAOYSA-N
Compound name
7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-3-[[4-[[4-[[6-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]carbamoyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1393.5934 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1394.6007 339.3
[M+Na]+ 1416.5826 348.6
[M+NH4]+ 1411.6272 347.2
[M+K]+ 1432.5566 344.0
[M-H]- 1392.5861 344.9
[M+Na-2H]- 1414.5681 359.3
[M]+ 1393.5929 347.0
[M]- 1393.5939 347.0
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.