CID 15883687

Dtxsid401029603

Structural Information

Molecular Formula
C28H24FN9O16S5
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)F)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)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C28H24FN9O16S5/c29-25-34-27(31-15-1-4-17(5-2-15)55(40,41)8-7-54-59(51,52)53)36-28(35-25)32-16-3-6-20(21(11-16)33-26(30)39)37-38-22-13-19-14(10-24(22)58(48,49)50)9-18(56(42,43)44)12-23(19)57(45,46)47/h1-6,9-13H,7-8H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36)
InChIKey
UIGZRTKZNSLACZ-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-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

920.99286 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.00014 268.3
[M+Na]+ 943.98208 281.1
[M-H]- 919.98558 269.9
[M+NH4]+ 939.02668 273.9
[M+K]+ 959.95602 266.1
[M+H-H2O]+ 903.99012 255.9
[M+HCOO]- 965.99106 274.6
[M+CH3COO]- 980.00671 277.1
[M+Na-2H]- 941.96753 285.9
[M]+ 920.99231 305.5
[M]- 920.99341 305.5
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.