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 269.9
[M+Na]+ 904.03298 284.5
[M-H]- 880.03648 276.6
[M+NH4]+ 899.07758 277.8
[M+K]+ 920.00692 269.3
[M+H-H2O]+ 864.04102 256.7
[M+HCOO]- 926.04196 278.6
[M+CH3COO]- 940.05761 281.2
[M+Na-2H]- 902.01843 294.5
[M]+ 881.04321 315.6
[M]- 881.04431 315.6
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

No patent data available for this compound.