CID 137502409

Dtxsid901361050

Structural Information

Molecular Formula
C32H21N7O20S4
SMILES
C1=CC2=C(C(=C(C=C2C=C1NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C(=CC(=C5)S(=O)(=O)O)[N+](=O)[O-])O)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C(=CC(=C6)[N+](=O)[O-])S(=O)(=O)O)O)O
InChI
InChI=1S/C32H21N7O20S4/c40-29-19-3-1-15(5-13(19)7-24(61(51,52)53)27(29)36-34-21-9-17(38(44)45)10-26(32(21)43)63(57,58)59)33-16-2-4-20-14(6-16)8-25(62(54,55)56)28(30(20)41)37-35-22-11-18(60(48,49)50)12-23(31(22)42)39(46)47/h1-12,33,40-43H,(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)
InChIKey
PHPSAJKCFSGTNL-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-3-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

950.9724 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.97968 259.5
[M+Na]+ 973.96162 272.5
[M-H]- 949.96512 269.0
[M+NH4]+ 969.00622 269.2
[M+K]+ 989.93556 262.8
[M+H-H2O]+ 933.96966 252.0
[M+HCOO]- 995.97060 270.0
[M+CH3COO]- 1009.9863 272.6
[M+Na-2H]- 971.94707 301.5
[M]+ 950.97185 317.8
[M]- 950.97295 317.8
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

patents stripe