CID 16130946

70161-15-8

Structural Information

Molecular Formula
C46H34Cl2N18O20S6
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)NC6=NC(=NC(=N6)Cl)NC7=CC(=C(C=C7)N=NC8=CC9=C(C=C(C=C9C=C8S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N
InChI
InChI=1S/C46H34Cl2N18O20S6/c47-39-57-43(61-45(59-39)53-23-5-7-29(31(13-23)55-41(49)67)63-65-33-17-27-19(11-37(33)91(81,82)83)9-25(87(69,70)71)15-35(27)89(75,76)77)51-21-1-2-22(4-3-21)52-44-58-40(48)60-46(62-44)54-24-6-8-30(32(14-24)56-42(50)68)64-66-34-18-28-20(12-38(34)92(84,85)86)10-26(88(72,73)74)16-36(28)90(78,79)80/h1-18H,(H3,49,55,67)(H3,50,56,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H2,51,53,57,59,61)(H2,52,54,58,60,62)
InChIKey
MGLSDCBTKUMNCD-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-[4-[[4-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1419.9899 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1420.9972 276.6
[M+Na]+ 1442.9791 286.4
[M+NH4]+ 1438.0237 284.7
[M+K]+ 1458.9531 284.2
[M-H]- 1418.9826 281.7
[M+Na-2H]- 1440.9646 304.1
[M]+ 1419.9894 283.7
[M]- 1419.9904 283.7
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.