CID 139595241

257950-98-4

Structural Information

Molecular Formula
C60H77N27O14S4
SMILES
CCN(CC)CCCNC1=NC(=NC(=N1)NC2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NCC(C)N)NCC(C)N)O)NC6=CC=C(C=C6)N=NC7=C(C8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)NC9=NC(=NC(=N9)NCC(C)N)NCC(C)N)O
InChI
InChI=1S/C60H77N27O14S4/c1-7-87(8-2)19-9-18-65-52-76-57(70-36-10-14-38(15-11-36)83-85-48-44(104(96,97)98)22-34-20-40(102(90,91)92)24-42(46(34)50(48)88)72-59-78-53(66-26-30(3)61)74-54(79-59)67-27-31(4)62)82-58(77-52)71-37-12-16-39(17-13-37)84-86-49-45(105(99,100)101)23-35-21-41(103(93,94)95)25-43(47(35)51(49)89)73-60-80-55(68-28-32(5)63)75-56(81-60)69-29-33(6)64/h10-17,20-25,30-33,88-89H,7-9,18-19,26-29,61-64H2,1-6H3,(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H3,65,70,71,76,77,82)(H3,66,67,72,74,78,79)(H3,68,69,73,75,80,81)
InChIKey
HJNRIUAWUKVWOI-UHFFFAOYSA-N
Compound name
5-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-3-[[4-[[4-[4-[[8-[[4,6-bis(2-aminopropylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]-6-[3-(diethylamino)propylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1527.5026 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1528.5099 331.7
[M+Na]+ 1550.4918 343.2
[M+NH4]+ 1545.5364 342.4
[M+K]+ 1566.4658 335.1
[M-H]- 1526.4953 339.7
[M+Na-2H]- 1548.4773 357.7
[M]+ 1527.5021 342.1
[M]- 1527.5031 342.1
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.