CID 17461

Direct blue 1 acid

Structural Information

Molecular Formula
C34H28N6O16S4
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
OHMJKMNGYYWCHB-UHFFFAOYSA-N
Compound name
4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

114
References

18866
Patents

904.04443 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.05171 285.4
[M+Na]+ 927.03365 300.1
[M-H]- 903.03715 290.9
[M+NH4]+ 922.07825 293.0
[M+K]+ 943.00759 287.0
[M+H-H2O]+ 887.04169 273.9
[M+HCOO]- 949.04263 293.4
[M+CH3COO]- 963.05828 295.5
[M+Na-2H]- 925.01910 310.5
[M]+ 904.04388 327.0
[M]- 904.04498 327.0
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