CID 451430

104910-21-6

Structural Information

Molecular Formula
C35H24F2N4O21S6
SMILES
C1=CC(=C(C=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC4=C(C=CC(=C4)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)F)F
InChI
InChI=1S/C35H24F2N4O21S6/c36-21-3-1-15(33(42)38-23-5-7-27(65(51,52)53)19-11-17(63(45,46)47)13-29(31(19)23)67(57,58)59)9-25(21)40-35(44)41-26-10-16(2-4-22(26)37)34(43)39-24-6-8-28(66(54,55)56)20-12-18(64(48,49)50)14-30(32(20)24)68(60,61)62/h1-14H,(H,38,42)(H,39,43)(H2,40,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
LFKOBMDZHQHZKX-UHFFFAOYSA-N
Compound name
8-[[4-fluoro-3-[[2-fluoro-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1065.9225 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.9298 272.9
[M+Na]+ 1088.9117 287.6
[M-H]- 1064.9152 281.7
[M+NH4]+ 1083.9563 281.1
[M+K]+ 1104.8857 273.0
[M+H-H2O]+ 1048.9198 264.0
[M+HCOO]- 1110.9207 281.8
[M+CH3COO]- 1124.9364 284.0
[M+Na-2H]- 1086.8972 296.2
[M]+ 1065.9220 313.3
[M]- 1065.9230 313.3
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

No patent data available for this compound.