CID 136274487

Ec 418-380-5

Structural Information

Molecular Formula
C44H36ClFN14O17S5
SMILES
CC(CNC1=NC(=NC(=N1)F)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=C(C=C(C=C4)OC)S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=C7C(=CC(=C6)S(=O)(=O)O)C=C(C(=C7O)N=NC8=CC=C(C=C8)S(=O)(=O)C=C)S(=O)(=O)O)Cl
InChI
InChI=1S/C44H36ClFN14O17S5/c1-4-78(63,64)26-9-5-23(6-10-26)57-59-36-33(82(74,75)76)16-22-14-27(79(65,66)67)18-30(34(22)38(36)62)50-44-52-39(45)51-42(56-44)48-20(2)19-47-41-53-40(46)54-43(55-41)49-24-7-11-28-21(13-24)15-32(81(71,72)73)35(37(28)61)60-58-29-12-8-25(77-3)17-31(29)80(68,69)70/h4-18,20,61-62H,1,19H2,2-3H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,47,49,53,54,55)(H2,48,50,51,52,56)
InChIKey
NPBAAXUCSZINMT-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-[1-[[4-fluoro-6-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1246.0659 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1247.0732 262.3
[M+Na]+ 1269.0551 272.5
[M+NH4]+ 1264.0997 270.0
[M+K]+ 1285.0291 271.2
[M-H]- 1245.0586 266.5
[M+Na-2H]- 1267.0406 291.4
[M]+ 1246.0654 268.7
[M]- 1246.0664 268.7
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.