CID 106534

68084-09-3

Structural Information

Molecular Formula
C34H27N5O16S4
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)N)O)OC)N=NC5=C6C=CC(=CC6=CC(=C5O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H27N5O16S4/c1-54-26-11-16(3-7-24(26)36-38-31-22-6-5-20(56(42,43)44)9-18(22)13-29(33(31)40)59(51,52)53)17-4-8-25(27(12-17)55-2)37-39-32-28(58(48,49)50)14-19-10-21(57(45,46)47)15-23(35)30(19)34(32)41/h3-15,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
ASBMQIGDHCKZQT-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[4-[4-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.03357 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.04085 260.6
[M+Na]+ 912.02279 268.1
[M+NH4]+ 907.06739 265.6
[M+K]+ 927.99673 266.5
[M-H]- 888.02629 260.6
[M+Na-2H]- 910.00824 287.7
[M]+ 889.03302 264.1
[M]- 889.03412 264.1
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.