CID 159635

1937-34-4

Structural Information

Molecular Formula
C37H32N6O17S4
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)NC(=O)NC4=C(C=C(C(=C4)C)N=NC5=C6C(=CC(=C5)S(=O)(=O)O)C=C(C=C6O)S(=O)(=O)O)OC
InChI
InChI=1S/C37H32N6O17S4/c1-17-5-27(33(59-3)15-25(17)40-42-29-11-21(61(47,48)49)7-19-9-23(63(53,54)55)13-31(44)35(19)29)38-37(46)39-28-6-18(2)26(16-34(28)60-4)41-43-30-12-22(62(50,51)52)8-20-10-24(64(56,57)58)14-32(45)36(20)30/h5-16,44-45H,1-4H3,(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
RNAPSAHKBFUGDK-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[[4-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]carbamoylamino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2532
Patents

960.0707 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.07798 269.3
[M+Na]+ 983.05992 277.1
[M+NH4]+ 978.10452 274.9
[M+K]+ 999.03386 274.9
[M-H]- 959.06342 270.0
[M+Na-2H]- 981.04537 297.7
[M]+ 960.07015 273.5
[M]- 960.07125 273.5
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