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 242.8
[M+Na]+ 1256.9854 260.9
[M-H]- 1232.9889 244.5
[M+NH4]+ 1252.0300 249.6
[M+K]+ 1272.9594 243.4
[M+H-H2O]+ 1216.9935 235.5
[M+HCOO]- 1278.9944 250.9
[M+CH3COO]- 1293.0101 253.2
[M+Na-2H]- 1254.9709 244.5
[M]+ 1233.9957 276.3
[M]- 1233.9967 276.3
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.