CID 365202

Nsc632489

Structural Information

Molecular Formula
C38H36N6O6S2
SMILES
CCCC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N)CCC)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N
InChI
InChI=1S/C38H36N6O6S2/c1-3-9-25-19-23(15-17-31(25)41-43-33-21-35(51(45,46)47)27-11-5-7-13-29(27)37(33)39)24-16-18-32(26(20-24)10-4-2)42-44-34-22-36(52(48,49)50)28-12-6-8-14-30(28)38(34)40/h5-8,11-22H,3-4,9-10,39-40H2,1-2H3,(H,45,46,47)(H,48,49,50)
InChIKey
DBPPKHXNGVXCKG-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-3-propylphenyl]-2-propylphenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

736.21375 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.22103 268.4
[M+Na]+ 759.20297 272.2
[M-H]- 735.20647 280.6
[M+NH4]+ 754.24757 265.8
[M+K]+ 775.17691 267.2
[M+H-H2O]+ 719.21101 254.6
[M+HCOO]- 781.21195 281.9
[M+CH3COO]- 795.22760 299.3
[M+Na-2H]- 757.18842 278.0
[M]+ 736.21320 275.1
[M]- 736.21430 275.1
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

patents stripe