CID 118479

33432-08-5

Structural Information

Molecular Formula
C25H21N3O14S4
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H21N3O14S4/c29-24-22-18(20(44(33,34)35)11-10-19(22)26-25(30)15-4-2-1-3-5-15)14-21(45(36,37)38)23(24)28-27-16-6-8-17(9-7-16)43(31,32)13-12-42-46(39,40)41/h1-11,14,29H,12-13H2,(H,26,30)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKey
RSAJRSTYJBDQBB-UHFFFAOYSA-N
Compound name
4-benzamido-5-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

714.99066 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.99794 233.5
[M+Na]+ 737.97988 240.3
[M+NH4]+ 733.02448 237.1
[M+K]+ 753.95382 238.2
[M-H]- 713.98338 231.1
[M+Na-2H]- 735.96533 258.5
[M]+ 714.99011 235.3
[M]- 714.99121 235.3
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