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
2
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]+ 974.99118 254.9
[M+Na]+ 996.97312 262.6
[M+NH4]+ 992.01772 260.0
[M+K]+ 1012.9471 260.1
[M-H]- 972.97662 255.0
[M+Na-2H]- 994.95857 282.2
[M]+ 973.98335 258.5
[M]- 973.98445 258.5
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

patents stripe