CID 138395814

Dtxsid50888431

Structural Information

Molecular Formula
C46H30N10O20S6
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=CC7=C(C=C(C=C7)N8N(O8)C9=CC=C(C=C9)N1N=C2C=CC3=C(C2=N1)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H30N10O20S6/c57-77(58,59)33-21-37-35(43(23-33)81(69,70)71)15-17-39-45(37)49-51(47-39)27-7-11-29(12-8-27)53-55(75-53)31-5-3-25(41(19-31)79(63,64)65)1-2-26-4-6-32(20-42(26)80(66,67)68)56-54(76-56)30-13-9-28(10-14-30)52-48-40-18-16-36-38(46(40)50-52)22-34(78(60,61)62)24-44(36)82(72,73)74/h1-24H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKey
QCOZEEMNPZIYDN-UHFFFAOYSA-N
Compound name
2-[4-[3-[4-[2-[4-[3-[4-(6,8-disulfobenzo[e]benzotriazol-2-yl)phenyl]oxadiaziridin-2-yl]-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

1233.9962 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1235.0035 306.6
[M+Na]+ 1256.9854 313.8
[M+NH4]+ 1252.0300 310.6
[M+K]+ 1272.9594 313.2
[M-H]- 1232.9889 309.2
[M+Na-2H]- 1254.9709 319.9
[M]+ 1233.9957 310.1
[M]- 1233.9967 310.1
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.