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 270.7
[M+Na]+ 1416.5826 278.8
[M-H]- 1392.5861 259.9
[M+NH4]+ 1411.6272 271.2
[M+K]+ 1432.5566 264.6
[M+H-H2O]+ 1376.5907 252.7
[M+HCOO]- 1438.5916 271.4
[M+CH3COO]- 1452.6073 273.3
[M+Na-2H]- 1414.5681 287.9
[M]+ 1393.5929 301.4
[M]- 1393.5939 301.4
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.