CID 135853682

41601-42-7

Structural Information

Molecular Formula
C34H27N9O13S4
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC(=C(C=C4)C5=C(C=C(C=C5)N=NC6=C(C=C(C=C6)N)N)S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H27N9O13S4/c35-18-6-11-25(24(36)14-18)41-39-20-7-9-22(26(15-20)57(45,46)47)23-10-8-21(16-27(23)58(48,49)50)40-42-32-28(59(51,52)53)12-17-13-29(60(54,55)56)33(34(44)30(17)31(32)37)43-38-19-4-2-1-3-5-19/h1-16,44H,35-37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
VDWMNNKUAIQLHH-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

897.0611 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.06838 292.4
[M+Na]+ 920.05032 306.2
[M-H]- 896.05382 297.7
[M+NH4]+ 915.09492 300.0
[M+K]+ 936.02426 296.0
[M+H-H2O]+ 880.05836 278.8
[M+HCOO]- 942.05930 300.0
[M+CH3COO]- 956.07495 301.9
[M+Na-2H]- 918.03577 321.2
[M]+ 897.06055 338.3
[M]- 897.06165 338.3
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

patents stripe