CID 483055

4-hydroxy-7-[[4-[[5-hydroxy-7-sulfo-6-[(e)-(3,4,5-trimethoxyphenyl)azo]-2-naphthyl]carbamoyl]benzoyl]amino]-3-[(e)-(3,4,5-trimethoxyphenyl)azo]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C46H40N6O16S2
SMILES
COC1=CC(=CC(=C1OC)OC)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC(=C(C(=C7)OC)OC)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H40N6O16S2/c1-63-33-19-29(20-34(64-2)43(33)67-5)49-51-39-37(69(57,58)59)17-25-15-27(11-13-31(25)41(39)53)47-45(55)23-7-9-24(10-8-23)46(56)48-28-12-14-32-26(16-28)18-38(70(60,61)62)40(42(32)54)52-50-30-21-35(65-3)44(68-6)36(22-30)66-4/h7-22,53-54H,1-6H3,(H,47,55)(H,48,56)(H,57,58,59)(H,60,61,62)
InChIKey
LZBUXBHGPFTUTN-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[4-[[5-hydroxy-7-sulfo-6-[(3,4,5-trimethoxyphenyl)diazenyl]naphthalen-2-yl]carbamoyl]benzoyl]amino]-3-[(3,4,5-trimethoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

996.1942 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.20148 311.2
[M+Na]+ 1019.1834 323.9
[M-H]- 995.18692 317.6
[M+NH4]+ 1014.2280 318.2
[M+K]+ 1035.1574 309.2
[M+H-H2O]+ 979.19146 295.4
[M+HCOO]- 1041.1924 318.1
[M+CH3COO]- 1055.2081 319.8
[M+Na-2H]- 1017.1689 340.0
[M]+ 996.19365 354.5
[M]- 996.19475 354.5
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