CID 135730756

116889-78-2

Structural Information

Molecular Formula
C29H30N6O20S6
SMILES
C1=CC(=CC(=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)N)O)C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C29H30N6O20S6/c30-25-24-18(15-22(58(42,43)44)26(25)34-32-19-4-6-21(7-5-19)57(40,41)13-10-55-61(51,52)53)16-23(59(45,46)47)27(28(24)36)35-33-20-3-1-2-17(14-20)29(37)31-8-11-56(38,39)12-9-54-60(48,49)50/h1-7,14-16,36H,8-13,30H2,(H,31,37)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
UQNIBUGEHURLGE-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[3-[2-(2-sulfooxyethylsulfonyl)ethylcarbamoyl]phenyl]diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

973.9839 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.991176 258.8
[M+Na]+ 996.973118 271.2
[M-H]- 972.976624 264.4
[M+NH4]+ 992.017723 265.5
[M+K]+ 1012.947058 258.9
[M+H-H2O]+ 956.981160 250.3
[M+HCOO]- 1018.982101 266.5
[M+CH3COO]- 1032.997751 269.0
[M+Na-2H]- 994.958566 282.6
[M]+ 973.98335142 293.3
[M]- 973.98444858 293.3
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