CID 483089

2-({6-[(n-{6-[(2-carboxy-4,5,6-trimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)carbonylamino]-1-hydroxy-3-sulfo(2-naphthyl)}diazenyl)-3,4,5-trimethoxybenzoic acid

Structural Information

Molecular Formula
C42H36N6O20S2
SMILES
COC1=C(C(=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C(=C(C=C6C(=O)O)OC)OC)OC)S(=O)(=O)O)S(=O)(=O)O)OC)OC
InChI
InChI=1S/C42H36N6O20S2/c1-63-25-15-23(41(53)54)29(37(67-5)35(25)65-3)45-47-31-27(69(57,58)59)13-17-11-19(7-9-21(17)33(31)49)43-39(51)40(52)44-20-8-10-22-18(12-20)14-28(70(60,61)62)32(34(22)50)48-46-30-24(42(55)56)16-26(64-2)36(66-4)38(30)68-6/h7-16,49-50H,1-6H3,(H,43,51)(H,44,52)(H,53,54)(H,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
FXNBBSBRDHFCAU-UHFFFAOYSA-N
Compound name
2-[[6-[[2-[[6-[(6-carboxy-2,3,4-trimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3,4,5-trimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1008.1426 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.1499 309.2
[M+Na]+ 1031.1318 318.7
[M-H]- 1007.1353 316.3
[M+NH4]+ 1026.1764 315.2
[M+K]+ 1047.1058 305.4
[M+H-H2O]+ 991.13986 294.4
[M+HCOO]- 1053.1408 315.1
[M+CH3COO]- 1067.1565 316.9
[M+Na-2H]- 1029.1173 339.5
[M]+ 1008.1421 346.7
[M]- 1008.1431 346.7
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