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
2
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 337.7
[M+Na]+ 1550.4918 345.0
[M-H]- 1526.4953 337.1
[M+NH4]+ 1545.5364 340.1
[M+K]+ 1566.4658 334.9
[M+H-H2O]+ 1510.4999 321.1
[M+HCOO]- 1572.5008 338.2
[M+CH3COO]- 1586.5165 338.1
[M+Na-2H]- 1548.4773 365.8
[M]+ 1527.5021 367.7
[M]- 1527.5031 367.7
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.