CID 16130928

70210-33-2

Structural Information

Molecular Formula
C48H34N12O18S2
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C(=C3O)C=CC(=C4N=NC5=C(C=C(C=C5)[N+](=O)[O-])C(=O)O)N)S(=O)(=O)O)OC)N=NC6=C(C=C7C(=C6O)C=CC(=C7N=NC8=C(C=C(C=C8)[N+](=O)[O-])C(=O)O)N)S(=O)(=O)O
InChI
InChI=1S/C48H34N12O18S2/c1-77-37-15-21(3-11-35(37)53-57-43-39(79(71,72)73)19-27-25(45(43)61)7-9-31(49)41(27)55-51-33-13-5-23(59(67)68)17-29(33)47(63)64)22-4-12-36(38(16-22)78-2)54-58-44-40(80(74,75)76)20-28-26(46(44)62)8-10-32(50)42(28)56-52-34-14-6-24(60(69)70)18-30(34)48(65)66/h3-20,61-62H,49-50H2,1-2H3,(H,63,64)(H,65,66)(H,71,72,73)(H,74,75,76)
InChIKey
SHFSTHHKKUCFLZ-UHFFFAOYSA-N
Compound name
2-[[2-amino-6-[[4-[4-[[6-amino-5-[(2-carboxy-4-nitrophenyl)diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1130.1555 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.1628 295.9
[M+Na]+ 1153.1447 306.1
[M-H]- 1129.1482 306.6
[M+NH4]+ 1148.1893 305.1
[M+K]+ 1169.1187 299.3
[M+H-H2O]+ 1113.1528 283.8
[M+HCOO]- 1175.1537 304.9
[M+CH3COO]- 1189.1694 306.4
[M+Na-2H]- 1151.1302 348.7
[M]+ 1130.1550 358.9
[M]- 1130.1560 358.9
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

No patent data available for this compound.