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 278.6
[M+Na]+ 912.02279 293.6
[M-H]- 888.02629 284.1
[M+NH4]+ 907.06739 286.1
[M+K]+ 927.99673 279.2
[M+H-H2O]+ 872.03083 267.0
[M+HCOO]- 934.03177 286.8
[M+CH3COO]- 948.04742 289.1
[M+Na-2H]- 910.00824 302.0
[M]+ 889.03302 319.4
[M]- 889.03412 319.4
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.