CID 11970598

72496-85-6

Structural Information

Molecular Formula
C30H22N6O11S3
SMILES
C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)N=NC3=C(C=C(C=C3)N=NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C30H22N6O11S3/c31-25-15-20(12-14-27(25)35-34-26-5-1-4-24-23(26)3-2-6-28(24)48(39,40)41)32-33-21-11-9-18(29(16-21)49(42,43)44)7-8-19-10-13-22(36(37)38)17-30(19)50(45,46)47/h1-17H,31H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)/b8-7+,33-32?,35-34?
InChIKey
CIEPKBRTHOPWSB-QLWQTKLISA-N
Compound name
5-[[2-amino-4-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.05084 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.058116 246.6
[M+Na]+ 761.040058 259.7
[M-H]- 737.043564 252.1
[M+NH4]+ 756.084663 254.7
[M+K]+ 777.013998 248.7
[M+H-H2O]+ 721.048100 233.6
[M+HCOO]- 783.049041 256.0
[M+CH3COO]- 797.064691 278.0
[M+Na-2H]- 759.025506 280.3
[M]+ 738.05029142 299.1
[M]- 738.05138858 299.1
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.