CID 75753

C.i. direct blue 22

Structural Information

Molecular Formula
C34H27N5O8S2
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O)OC)N=NC5=CC6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)O
InChI
InChI=1S/C34H27N5O8S2/c1-46-29-15-20(21-8-13-27(30(16-21)47-2)38-39-34-23-6-4-3-5-19(23)9-14-28(34)40)7-12-26(29)37-36-22-10-11-24-25(17-22)33(35)32(49(43,44)45)18-31(24)48(41)42/h3-18,40H,35H2,1-2H3,(H,41,42)(H,43,44,45)
InChIKey
RYHHCMMKYZKIGY-UHFFFAOYSA-N
Compound name
1-amino-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-sulfinonaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

98
Patents

697.1301 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.13738 253.8
[M+Na]+ 720.11932 266.7
[M+NH4]+ 715.16392 257.3
[M+K]+ 736.09326 256.7
[M-H]- 696.12282 263.2
[M+Na-2H]- 718.10477 264.4
[M]+ 697.12955 259.1
[M]- 697.13065 259.1
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.