CID 11969511

106359-91-5

Structural Information

Molecular Formula
C26H26FN9O13S4
SMILES
C=CS(=O)(=O)CCOCCNC1=NC(=NC(=N1)F)NC2=CC(=C(C=C2)N=NC3=CC4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N
InChI
InChI=1S/C26H26FN9O13S4/c1-2-50(38,39)8-7-49-6-5-29-25-32-23(27)33-26(34-25)30-15-3-4-18(19(11-15)31-24(28)37)35-36-20-13-17-14(10-22(20)53(46,47)48)9-16(51(40,41)42)12-21(17)52(43,44)45/h2-4,9-13H,1,5-8H2,(H3,28,31,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,32,33,34)
InChIKey
HYEFCMYYZLVGFL-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-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

2
Patents

819.0517 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.05898 259.6
[M+Na]+ 842.04092 270.7
[M-H]- 818.04442 258.7
[M+NH4]+ 837.08552 264.1
[M+K]+ 858.01486 256.5
[M+H-H2O]+ 802.04896 245.8
[M+HCOO]- 864.04990 265.0
[M+CH3COO]- 878.06555 267.9
[M+Na-2H]- 840.02637 277.4
[M]+ 819.05115 294.3
[M]- 819.05225 294.3
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