CID 483006

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

Structural Information

Molecular Formula
C41H36N6O19S2
SMILES
COC1=C(C(=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=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/C41H36N6O19S2/c1-61-25-15-23(39(50)51)29(37(65-5)35(25)63-3)44-46-31-27(67(55,56)57)13-17-11-19(7-9-21(17)33(31)48)42-41(54)43-20-8-10-22-18(12-20)14-28(68(58,59)60)32(34(22)49)47-45-30-24(40(52)53)16-26(62-2)36(64-4)38(30)66-6/h7-16,48-49H,1-6H3,(H,50,51)(H,52,53)(H2,42,43,54)(H,55,56,57)(H,58,59,60)
InChIKey
LUGSMBDSCIKJGK-UHFFFAOYSA-N
Compound name
2-[[6-[[6-[(6-carboxy-2,3,4-trimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-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

980.14764 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.15492 306.5
[M+Na]+ 1003.1369 316.6
[M-H]- 979.14036 312.7
[M+NH4]+ 998.18146 312.5
[M+K]+ 1019.1108 303.5
[M+H-H2O]+ 963.14490 292.0
[M+HCOO]- 1025.1458 312.5
[M+CH3COO]- 1039.1615 314.4
[M+Na-2H]- 1001.1223 336.1
[M]+ 980.14709 343.9
[M]- 980.14819 343.9
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

patents stripe