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]+ 832.99422 215.0
[M+Na]+ 854.97616 232.3
[M-H]- 830.97966 217.6
[M+NH4]+ 850.02076 222.7
[M+K]+ 870.95010 214.7
[M+H-H2O]+ 814.98420 204.0
[M+HCOO]- 876.98514 224.7
[M+CH3COO]- 891.00079 228.5
[M+Na-2H]- 852.96161 228.6
[M]+ 831.98639 259.7
[M]- 831.98749 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.