CID 136086468

72749-76-9

Structural Information

Molecular Formula
C42H27N9O17S4
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N=NC7=C(C=C(C(=C7)N=NC8=CC=C(C=C8)[N+](=O)[O-])O)O)O)S(=O)(=O)O
InChI
InChI=1S/C42H27N9O17S4/c52-36-20-37(53)34(19-33(36)47-43-22-5-7-23(8-6-22)51(55)56)48-49-35-18-25(70(60,61)62)15-21-16-39(72(66,67)68)41(42(54)40(21)35)50-46-30-11-12-32(29-17-24(69(57,58)59)9-10-27(29)30)45-44-31-13-14-38(71(63,64)65)28-4-2-1-3-26(28)31/h1-20,52-54H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
YJOONHWPIYAMDU-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[[6-sulfo-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1057.0408 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.0481 295.2
[M+Na]+ 1080.0300 309.5
[M-H]- 1056.0335 303.8
[M+NH4]+ 1075.0746 304.4
[M+K]+ 1096.0040 298.3
[M+H-H2O]+ 1040.0381 284.2
[M+HCOO]- 1102.0390 304.4
[M+CH3COO]- 1116.0547 306.1
[M+Na-2H]- 1078.0155 330.8
[M]+ 1057.0403 351.8
[M]- 1057.0413 351.8
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.