CID 16131262

71701-34-3

Structural Information

Molecular Formula
C60H40N12O27S8
SMILES
C1=CC(=CC=C1N2N=C3C4=C(C(=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)C=CC3=N2)N5ON5C6=CC(=C(C=C6)/C=C/C7=C(C=C(C=C7)N8ON8C9=CC(=C(C=C9)/C=C/C1=C(C=C(C=C1)N1ON1C1=CC=C(C=C1)N1N=C2C3=C(C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)C=CC2=N1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C60H40N12O27S8/c73-100(74,75)45-29-49-47(57(31-45)106(91,92)93)21-23-51-59(49)63-65(61-51)37-13-17-39(18-14-37)67-69(97-67)41-9-5-33(53(25-41)102(79,80)81)1-3-35-7-11-43(27-55(35)104(85,86)87)71-72(99-71)44-12-8-36(56(28-44)105(88,89)90)4-2-34-6-10-42(26-54(34)103(82,83)84)70-68(98-70)40-19-15-38(16-20-40)66-62-52-24-22-48-50(60(52)64-66)30-46(101(76,77)78)32-58(48)107(94,95)96/h1-32H,(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)/b3-1+,4-2+
InChIKey
BUZUNKCDTCUEMO-ZPUQHVIOSA-N
Compound name
2-[4-[3-[4-[(E)-2-[4-[3-[4-[(E)-2-[4-[3-[4-(6,8-disulfobenzo[e]benzotriazol-2-yl)phenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]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

1615.9891 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1616.9964 322.4
[M+Na]+ 1638.9783 326.1
[M+NH4]+ 1634.0229 324.6
[M+K]+ 1654.9523 325.5
[M-H]- 1614.9818 324.1
[M+Na-2H]- 1636.9638 330.2
[M]+ 1615.9886 324.4
[M]- 1615.9896 324.4
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.