CID 44153823

2h-naphtho(1,2-d)triazole-6,8-disulfonic acid, 2-(4-((4-(2-(4-nitro-2-sulfophenyl)ethenyl)-3-sulfophenyl)oxadiaziridinyl)phenyl)-

Structural Information

Molecular Formula
C30H20N6O15S4
SMILES
C1=CC(=CC=C1N2N=C3C=CC4=C(C3=N2)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)N5N(O5)C6=CC(=C(C=C6)/C=C/C7=C(C=C(C=C7)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H20N6O15S4/c37-36(38)22-6-4-18(28(14-22)54(45,46)47)2-1-17-3-5-21(13-27(17)53(42,43)44)35-34(51-35)20-9-7-19(8-10-20)33-31-26-12-11-24-25(30(26)32-33)15-23(52(39,40)41)16-29(24)55(48,49)50/h1-16H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b2-1+
InChIKey
YFUOIOGKKSIUPK-OWOJBTEDSA-N
Compound name
2-[4-[3-[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]phenyl]benzo[e]benzotriazole-6,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.98694 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.994216 215.0
[M+Na]+ 854.976158 232.3
[M-H]- 830.979664 217.6
[M+NH4]+ 850.020763 222.7
[M+K]+ 870.950098 214.7
[M+H-H2O]+ 814.984200 204.0
[M+HCOO]- 876.985141 224.7
[M+CH3COO]- 891.000791 228.5
[M+Na-2H]- 852.961606 228.6
[M]+ 831.98639142 259.7
[M]- 831.98748858 259.7
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.