CID 366388

Nsc634756

Structural Information

Molecular Formula
C34H28N6O18S6
SMILES
C1=CC2=C(C=C(C(=C2C(=C1)S(=O)(=O)O)N)N=NC3=CC(=C(C=C3)CCC4=C(C=C(C=C4)N=NC5=CC(=C6C=CC=C(C6=C5N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H28N6O18S6/c35-33-23(15-29(63(53,54)55)21-3-1-5-25(31(21)33)59(41,42)43)39-37-19-11-9-17(27(13-19)61(47,48)49)7-8-18-10-12-20(14-28(18)62(50,51)52)38-40-24-16-30(64(56,57)58)22-4-2-6-26(60(44,45)46)32(22)34(24)36/h1-6,9-16H,7-8,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
CIJFWFYPRFUCOT-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[2-[4-[(1-amino-4,8-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

999.97845 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.9857 279.3
[M+Na]+ 1022.9677 294.8
[M-H]- 998.97117 286.2
[M+NH4]+ 1018.0123 287.4
[M+K]+ 1038.9416 281.3
[M+H-H2O]+ 982.97571 270.7
[M+HCOO]- 1044.9767 287.9
[M+CH3COO]- 1058.9923 289.9
[M+Na-2H]- 1020.9531 301.9
[M]+ 999.97790 320.5
[M]- 999.97900 320.5
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.