CID 416558

Nsc79721

Structural Information

Molecular Formula
C33H25N5O12S4
SMILES
CC1=C(C=CC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O)N=NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H25N5O12S4/c1-19-14-23(10-13-29(19)36-35-22-7-6-20-15-25(52(42,43)44)17-31(28(20)16-22)53(45,46)47)38-51(40,41)24-11-8-21(9-12-24)34-37-30-18-32(54(48,49)50)26-4-2-3-5-27(26)33(30)39/h2-18,38-39H,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
CAPUKKXZBLZOGG-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]sulfonylamino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

811.03827 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.04555 266.5
[M+Na]+ 834.02749 281.8
[M-H]- 810.03099 271.5
[M+NH4]+ 829.07209 274.2
[M+K]+ 850.00143 267.6
[M+H-H2O]+ 794.03553 253.5
[M+HCOO]- 856.03647 275.1
[M+CH3COO]- 870.05212 277.7
[M+Na-2H]- 832.01294 288.5
[M]+ 811.03772 310.0
[M]- 811.03882 310.0
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.