CID 136075849

72749-88-3

Structural Information

Molecular Formula
C35H28N6O11S2
SMILES
COC1=CC=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=CC=C6OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H28N6O11S2/c1-51-27-9-5-3-7-25(27)38-40-31-29(53(45,46)47)17-19-15-21(11-13-23(19)33(31)42)36-35(44)37-22-12-14-24-20(16-22)18-30(54(48,49)50)32(34(24)43)41-39-26-8-4-6-10-28(26)52-2/h3-18,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)
InChIKey
LJPHVNIEVXGUOH-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.12573 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.13301 272.2
[M+Na]+ 795.11495 284.3
[M-H]- 771.11845 275.6
[M+NH4]+ 790.15955 278.6
[M+K]+ 811.08889 273.1
[M+H-H2O]+ 755.12299 256.1
[M+HCOO]- 817.12393 279.4
[M+CH3COO]- 831.13958 282.1
[M+Na-2H]- 793.10040 298.7
[M]+ 772.12518 314.1
[M]- 772.12628 314.1
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.