CID 91330

C.i. direct red 23

Structural Information

Molecular Formula
C35H27N7O10S2
SMILES
CC(=O)NC1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H27N7O10S2/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52)
InChIKey
ICIJDHUPWYQXGB-UHFFFAOYSA-N
Compound name
7-[[6-[(4-acetamidophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

1217
Patents

769.1261 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.13338 256.3
[M+Na]+ 792.11532 263.1
[M+NH4]+ 787.15992 261.5
[M+K]+ 808.08926 259.4
[M-H]- 768.11882 256.1
[M+Na-2H]- 790.10077 280.7
[M]+ 769.12555 260.0
[M]- 769.12665 260.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe