CID 483094

4-hydroxy-7-[(n-{5-hydroxy-7-sulfo-6-[(3,4,5-trimethoxyphenyl)diazenyl](2-naphthyl)}carbamoyl)carbonylamino]-3-[(3,4,5-trimethoxyphenyl)diazenyl]naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C40H36N6O16S2
SMILES
COC1=CC(=CC(=C1OC)OC)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC(=C(C(=C6)OC)OC)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H36N6O16S2/c1-57-27-15-23(16-28(58-2)37(27)61-5)43-45-33-31(63(51,52)53)13-19-11-21(7-9-25(19)35(33)47)41-39(49)40(50)42-22-8-10-26-20(12-22)14-32(64(54,55)56)34(36(26)48)46-44-24-17-29(59-3)38(62-6)30(18-24)60-4/h7-18,47-48H,1-6H3,(H,41,49)(H,42,50)(H,51,52,53)(H,54,55,56)
InChIKey
OHVPAPMBPVAEAJ-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[2-[[5-hydroxy-7-sulfo-6-[(3,4,5-trimethoxyphenyl)diazenyl]naphthalen-2-yl]amino]-2-oxoacetyl]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

920.1629 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.17018 297.5
[M+Na]+ 943.15212 308.8
[M-H]- 919.15562 302.6
[M+NH4]+ 938.19672 303.7
[M+K]+ 959.12606 295.3
[M+H-H2O]+ 903.16016 282.6
[M+HCOO]- 965.16110 303.9
[M+CH3COO]- 979.17675 306.1
[M+Na-2H]- 941.13757 325.9
[M]+ 920.16235 337.1
[M]- 920.16345 337.1
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

patents stripe