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 290.6
[M+Na]+ 983.05992 304.8
[M-H]- 959.06342 297.1
[M+NH4]+ 978.10452 298.2
[M+K]+ 999.03386 290.6
[M+H-H2O]+ 943.06796 278.8
[M+HCOO]- 1005.0689 298.5
[M+CH3COO]- 1019.0846 300.5
[M+Na-2H]- 981.04537 316.7
[M]+ 960.07015 332.6
[M]- 960.07125 332.6
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