CID 136146443

141557-57-5

Structural Information

Molecular Formula
C27H22FN9O13S4
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=NC(=NC(=N5)NCCS(=O)(=O)O)F)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H22FN9O13S4/c28-25-31-26(29-9-10-51(39,40)41)33-27(32-25)30-16-3-7-19-14(11-16)12-22(54(48,49)50)23(24(19)38)37-36-20-8-4-17(13-21(20)53(45,46)47)35-34-15-1-5-18(6-2-15)52(42,43)44/h1-8,11-13,38H,9-10H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33)
InChIKey
SCXWIMMAFMMBKG-UHFFFAOYSA-N
Compound name
7-[[4-fluoro-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

827.0204 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.02768 264.9
[M+Na]+ 850.00962 277.5
[M-H]- 826.01312 264.6
[M+NH4]+ 845.05422 270.0
[M+K]+ 865.98356 262.6
[M+H-H2O]+ 810.01766 250.9
[M+HCOO]- 872.01860 270.9
[M+CH3COO]- 886.03425 273.6
[M+Na-2H]- 847.99507 281.9
[M]+ 827.01985 301.6
[M]- 827.02095 301.6
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.