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

1
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 301.7
[M+Na]+ 1269.0551 316.5
[M-H]- 1245.0586 303.6
[M+NH4]+ 1264.0997 307.8
[M+K]+ 1285.0291 298.0
[M+H-H2O]+ 1229.0632 289.2
[M+HCOO]- 1291.0641 307.6
[M+CH3COO]- 1305.0798 308.9
[M+Na-2H]- 1267.0406 319.8
[M]+ 1246.0654 343.7
[M]- 1246.0664 343.7
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

patents stripe