CID 4466

Nf 023

Structural Information

Molecular Formula
C35H26N4O21S6
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=O)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)NC5=C6C(=CC(=CC6=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H26N4O21S6/c40-33(38-25-7-9-27(63(49,50)51)23-13-21(61(43,44)45)15-29(31(23)25)65(55,56)57)17-3-1-5-19(11-17)36-35(42)37-20-6-2-4-18(12-20)34(41)39-26-8-10-28(64(52,53)54)24-14-22(62(46,47)48)16-30(32(24)26)66(58,59)60/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)
InChIKey
JMONOAYAUIIKMS-UHFFFAOYSA-N
Compound name
8-[[3-[[3-[(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

7
References

70
Patents

1029.9414 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.9487 266.9
[M+Na]+ 1052.9306 281.2
[M-H]- 1028.9341 275.3
[M+NH4]+ 1047.9752 274.9
[M+K]+ 1068.9046 267.3
[M+H-H2O]+ 1012.9387 257.5
[M+HCOO]- 1074.9396 275.7
[M+CH3COO]- 1088.9553 278.0
[M+Na-2H]- 1050.9161 289.5
[M]+ 1029.9409 307.2
[M]- 1029.9419 307.2
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.