CID 136092731

243858-01-7

Structural Information

Molecular Formula
C25H26FN7O16S5
SMILES
CC1=CC(=C(C=C1)N=NC2=C(C=C3C(=C2O)C=CC(=C3S(=O)(=O)O)NC4=NC(=NC(=N4)F)N(C)CCS(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H26FN7O16S5/c1-13-3-5-16(18(11-13)51(37,38)39)31-32-20-19(52(40,41)42)12-15-14(21(20)34)4-6-17(22(15)53(43,44)45)27-24-28-23(26)29-25(30-24)33(2)7-9-50(35,36)10-8-49-54(46,47)48/h3-6,11-12,34H,7-10H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,27,28,29,30)
InChIKey
JBVCOMJOBTYBFE-UHFFFAOYSA-N
Compound name
2-[[4-fluoro-6-[methyl-[2-(2-sulfooxyethylsulfonyl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

859.0024 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.00968 247.0
[M+Na]+ 881.99162 259.9
[M-H]- 857.99512 248.0
[M+NH4]+ 877.03622 252.4
[M+K]+ 897.96556 242.9
[M+H-H2O]+ 841.99966 236.3
[M+HCOO]- 904.00060 253.7
[M+CH3COO]- 918.01625 256.8
[M+Na-2H]- 879.97707 262.8
[M]+ 859.00185 279.9
[M]- 859.00295 279.9
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