CID 136171135

72379-54-5

Structural Information

Molecular Formula
C28H22N4O12S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)C3=C(C=C(C=C3)N=NC4=CC(=C(C=C4C)O)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)O)O
InChI
InChI=1S/C28H22N4O12S2/c1-13-7-23(33)19(27(35)36)11-21(13)31-29-15-3-5-17(25(9-15)45(39,40)41)18-6-4-16(10-26(18)46(42,43)44)30-32-22-12-20(28(37)38)24(34)8-14(22)2/h3-12,33-34H,1-2H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
MRPJYAAMXAUHKB-UHFFFAOYSA-N
Compound name
5-[[4-[4-[(5-carboxy-4-hydroxy-2-methylphenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]-2-hydroxy-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.06757 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.07485 235.1
[M+Na]+ 693.05679 240.7
[M+NH4]+ 688.10139 238.8
[M+K]+ 709.03073 238.5
[M-H]- 669.06029 232.5
[M+Na-2H]- 691.04224 259.6
[M]+ 670.06702 236.9
[M]- 670.06812 236.9
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.