CID 21119920

28706-21-0

Structural Information

Molecular Formula
C36H27N5O14S4
SMILES
CC1=C(C=CC(=C1)C(=O)NC(=O)C2=CC(=C(C=C2)N=NC3=CC4=C(C=C(C=C4C=C3)S(=O)(=O)O)S(=O)(=O)O)C)N=NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H27N5O14S4/c1-19-11-23(5-9-31(19)40-38-25-7-3-21-13-27(56(44,45)46)17-33(29(21)15-25)58(50,51)52)35(42)37-36(43)24-6-10-32(20(2)12-24)41-39-26-8-4-22-14-28(57(47,48)49)18-34(30(22)16-26)59(53,54)55/h3-18H,1-2H3,(H,37,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
NNIYRMVZDYEARW-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-methylbenzoyl]carbamoyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

881.04376 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.05104 260.3
[M+Na]+ 904.03298 268.2
[M+NH4]+ 899.07758 265.6
[M+K]+ 920.00692 265.9
[M-H]- 880.03648 260.6
[M+Na-2H]- 902.01843 288.0
[M]+ 881.04321 264.1
[M]- 881.04431 264.1
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.