CID 483056

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

Structural Information

Molecular Formula
C42H32N6O12S2
SMILES
COC1=CC=C(C=C1)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)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H32N6O12S2/c1-59-31-13-7-27(8-14-31)45-47-37-35(61(53,54)55)21-25-19-29(11-17-33(25)39(37)49)43-41(51)23-3-5-24(6-4-23)42(52)44-30-12-18-34-26(20-30)22-36(62(56,57)58)38(40(34)50)48-46-28-9-15-32(60-2)16-10-28/h3-22,49-50H,1-2H3,(H,43,51)(H,44,52)(H,53,54,55)(H,56,57,58)
InChIKey
ZZQTZIPYZMYQCP-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[4-[[5-hydroxy-6-[(4-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-3-[(4-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

876.152 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.15928 288.5
[M+Na]+ 899.14122 301.5
[M-H]- 875.14472 294.0
[M+NH4]+ 894.18582 295.7
[M+K]+ 915.11516 288.7
[M+H-H2O]+ 859.14926 271.4
[M+HCOO]- 921.15020 296.0
[M+CH3COO]- 935.16585 298.3
[M+Na-2H]- 897.12667 316.2
[M]+ 876.15145 335.0
[M]- 876.15255 335.0
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