CID 44151858

82205-03-6

Structural Information

Molecular Formula
C46H34Cl2N18O20S6
SMILES
C1=CC=C(C(=C1)NC2=NC(=NC(=N2)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)Cl)NC6=NC(=NC(=N6)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)Cl
InChI
InChI=1S/C46H34Cl2N18O20S6/c47-39-57-43(51-21-5-7-29(31(13-21)53-41(49)67)63-65-33-17-25-19(11-37(33)91(81,82)83)9-23(87(69,70)71)15-35(25)89(75,76)77)61-45(59-39)55-27-3-1-2-4-28(27)56-46-60-40(48)58-44(62-46)52-22-6-8-30(32(14-22)54-42(50)68)64-66-34-18-26-20(12-38(34)92(84,85)86)10-24(88(72,73)74)16-36(26)90(78,79)80/h1-18H,(H3,49,53,67)(H3,50,54,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H2,51,55,57,59,61)(H2,52,56,58,60,62)
InChIKey
MFLMQTWDGYECAS-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-[2-[[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
1
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 303.8
[M+Na]+ 1442.9791 316.7
[M-H]- 1418.9826 307.8
[M+NH4]+ 1438.0237 309.7
[M+K]+ 1458.9531 303.3
[M+H-H2O]+ 1402.9872 292.9
[M+HCOO]- 1464.9881 309.2
[M+CH3COO]- 1479.0038 310.1
[M+Na-2H]- 1440.9646 326.7
[M]+ 1419.9894 340.9
[M]- 1419.9904 340.9
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.