CID 177843657

Dtxsid301374083

Structural Information

Molecular Formula
C29H22N8O18S5
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C3=C(C(=C(C=C3C(=C2)S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)O)N)N=NC5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C29H22N8O18S5/c1-13-8-14(2-5-18(13)32-33-20-7-4-16(56(41,42)43)10-24(20)59(50,51)52)31-35-21-12-22(57(44,45)46)17-11-25(60(53,54)55)28(29(38)26(17)27(21)30)36-34-19-6-3-15(37(39)40)9-23(19)58(47,48)49/h2-12,38H,30H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
ZCEDGDLNBKLGEI-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[(2,4-disulfophenyl)diazenyl]-3-methylphenyl]diazenyl]-5-hydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

929.9656 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.97288 263.0
[M+Na]+ 952.95482 276.3
[M-H]- 928.95832 270.7
[M+NH4]+ 947.99942 271.6
[M+K]+ 968.92876 265.3
[M+H-H2O]+ 912.96286 254.5
[M+HCOO]- 974.96380 272.3
[M+CH3COO]- 988.97945 274.8
[M+Na-2H]- 950.94027 297.7
[M]+ 929.96505 312.7
[M]- 929.96615 312.7
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.