CID 135853689

70210-35-4

Structural Information

Molecular Formula
C40H31N9O15S4
SMILES
COC1=CC(=C(C=C1N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=CC=CC=C4S(=O)(=O)O)S(=O)(=O)O)OC)N=NC5=C(C=C6C(=C5O)C=CC(=C6N=NC7=CC(=CC=C7)S(=O)(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C40H31N9O15S4/c1-63-34-20-33(47-49-39-37(68(60,61)62)18-27-25(40(39)50)12-13-28(41)38(27)48-42-21-6-5-7-22(16-21)65(51,52)53)35(64-2)19-32(34)46-44-30-15-14-29(24-11-10-23(17-26(24)30)66(54,55)56)43-45-31-8-3-4-9-36(31)67(57,58)59/h3-20,50H,41H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
PNUSNQBQLCBQHM-UHFFFAOYSA-N
Compound name
7-amino-3-[[2,5-dimethoxy-4-[[7-sulfo-4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1005.0823 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1006.0896 308.2
[M+Na]+ 1028.0715 322.5
[M-H]- 1004.0750 314.5
[M+NH4]+ 1023.1161 316.0
[M+K]+ 1044.0455 309.8
[M+H-H2O]+ 988.07956 295.0
[M+HCOO]- 1050.0805 315.8
[M+CH3COO]- 1064.0962 317.2
[M+Na-2H]- 1026.0570 336.0
[M]+ 1005.0818 355.1
[M]- 1005.0828 355.1
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

No patent data available for this compound.