CID 409752

Direct blue 25

Structural Information

Molecular Formula
C34H26N4O16S4
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C34H26N4O16S4/c1-15-7-17(3-5-23(15)35-37-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-25(39)29(19)33(31)41)18-4-6-24(16(2)8-18)36-38-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-26(40)30(20)34(32)42/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
ROGNBMSOQTYMME-UHFFFAOYSA-N
Compound name
3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

874.02264 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.02992 272.9
[M+Na]+ 897.01186 288.5
[M-H]- 873.01536 278.7
[M+NH4]+ 892.05646 280.6
[M+K]+ 912.98580 273.2
[M+H-H2O]+ 857.01990 261.8
[M+HCOO]- 919.02084 281.4
[M+CH3COO]- 933.03649 284.0
[M+Na-2H]- 894.99731 295.6
[M]+ 874.02209 312.9
[M]- 874.02319 312.9
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.