CID 135730729

1,5-naphthalenedisulfonic acid, 2-(2-(8-((4-((3-(((2-(ethenylsulfonyl)ethyl)amino)carbonyl)phenyl)amino)-6-fluoro-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)diazenyl)-, sodium salt (1:4)

Structural Information

Molecular Formula
C34H27FN8O16S5
SMILES
C=CS(=O)(=O)CCNC(=O)C1=CC(=CC=C1)NC2=NC(=NC(=N2)F)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C6=C(C=C5)C(=CC=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H27FN8O16S5/c1-2-60(46,47)12-11-36-31(45)17-5-3-6-19(13-17)37-33-39-32(35)40-34(41-33)38-24-16-20(61(48,49)50)14-18-15-26(63(54,55)56)28(29(44)27(18)24)43-42-23-10-9-21-22(30(23)64(57,58)59)7-4-8-25(21)62(51,52)53/h2-10,13-16,44H,1,11-12H2,(H,36,45)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H2,37,38,39,40,41)
InChIKey
SIQPKMYRHDCSFB-UHFFFAOYSA-N
Compound name
3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-[[4-[3-(2-ethenylsulfonylethylcarbamoyl)anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

982.01324 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.02052 275.8
[M+Na]+ 1005.0025 290.2
[M-H]- 981.00596 278.6
[M+NH4]+ 1000.0471 282.2
[M+K]+ 1020.9764 273.2
[M+H-H2O]+ 965.01050 263.9
[M+HCOO]- 1027.0114 282.8
[M+CH3COO]- 1041.0271 285.1
[M+Na-2H]- 1002.9879 292.5
[M]+ 982.01269 315.9
[M]- 982.01379 315.9
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