CID 73717283

Dtxsid40889876

Structural Information

Molecular Formula
C32H26N6O13S4
SMILES
CC1=CC(=C(C(=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N4N=C5C=CC6=C(C5=N4)C=C(C=C6S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OC)N
InChI
InChI=1S/C32H26N6O13S4/c1-17-11-25(33)32(51-2)27(12-17)35-34-20-7-5-18(28(13-20)53(42,43)44)3-4-19-6-8-21(14-29(19)54(45,46)47)38-36-26-10-9-23-24(31(26)37-38)15-22(52(39,40)41)16-30(23)55(48,49)50/h3-16H,33H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
RZXUKFVHMSAHGI-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-[(3-amino-2-methoxy-5-methylphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.04407 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.05135 255.0
[M+Na]+ 853.03329 270.8
[M-H]- 829.03679 256.9
[M+NH4]+ 848.07789 261.6
[M+K]+ 869.00723 255.1
[M+H-H2O]+ 813.04133 242.1
[M+HCOO]- 875.04227 262.7
[M+CH3COO]- 889.05792 265.6
[M+Na-2H]- 851.01874 265.7
[M]+ 830.04352 292.4
[M]- 830.04462 292.4
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.