CID 20175

C.i. direct blue 10

Structural Information

Molecular Formula
C34H26N4O18S4
SMILES
COC1=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)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C34H26N4O18S4/c1-55-25-9-15(3-5-21(25)35-37-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-23(39)29(17)33(31)41)16-4-6-22(26(10-16)56-2)36-38-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-24(40)30(18)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
QKCQTSMOZQZOJP-UHFFFAOYSA-N
Compound name
3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

906.0125 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.01978 261.1
[M+Na]+ 929.00172 268.5
[M+NH4]+ 924.04632 265.9
[M+K]+ 944.97566 267.6
[M-H]- 905.00522 261.0
[M+Na-2H]- 926.98717 288.6
[M]+ 906.01195 264.4
[M]- 906.01305 264.4
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.