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 254.2
[M+Na]+ 720.11932 258.5
[M-H]- 696.12282 266.7
[M+NH4]+ 715.16392 252.7
[M+K]+ 736.09326 255.7
[M+H-H2O]+ 680.12736 241.0
[M+HCOO]- 742.12830 268.0
[M+CH3COO]- 756.14395 288.1
[M+Na-2H]- 718.10477 263.7
[M]+ 697.12955 263.1
[M]- 697.13065 263.1
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.