CID 57353169

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=CC5=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)
InChIKey
CIEPKBRTHOPWSB-UHFFFAOYSA-N
Compound name
5-[[2-amino-4-[[4-[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]+ 739.05812 246.6
[M+Na]+ 761.04006 259.7
[M-H]- 737.04356 252.1
[M+NH4]+ 756.08466 254.7
[M+K]+ 777.01400 248.7
[M+H-H2O]+ 721.04810 233.6
[M+HCOO]- 783.04904 256.0
[M+CH3COO]- 797.06469 278.0
[M+Na-2H]- 759.02551 280.3
[M]+ 738.05029 299.1
[M]- 738.05139 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.