CID 136072377

Ec 400-020-3

Structural Information

Molecular Formula
C52H38N10O23S6
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=CC(=C3)S(=O)(=O)O)O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)N=[N+](C5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)N=NC7=CC(=C(C=C7)N=NC8=C(C=CC(=C8)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O)[O-])S(=O)(=O)O
InChI
InChI=1S/C52H38N10O23S6/c63-45-19-15-39(86(68,69)70)27-43(45)59-57-41-17-12-33(21-47(41)65)53-55-35-9-5-29(49(23-35)88(74,75)76)1-2-31-7-11-37(25-51(31)90(80,81)82)61-62(67)38-14-8-32(52(26-38)91(83,84)85)4-3-30-6-10-36(24-50(30)89(77,78)79)56-54-34-13-18-42(48(66)22-34)58-60-44-28-40(87(71,72)73)16-20-46(44)64/h1-28,63-66H,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)/b2-1+,4-3+,55-53?,56-54?,59-57?,60-58?,62-61?
InChIKey
WCPHATRFPWFRJS-IDMVAXDKSA-N
Compound name
[4-[(E)-2-[4-[[3-hydroxy-4-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-[4-[(E)-2-[4-[[3-hydroxy-4-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1362.0436 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1363.0509 317.4
[M+Na]+ 1385.0328 332.0
[M-H]- 1361.0363 328.7
[M+NH4]+ 1380.0774 326.5
[M+K]+ 1401.0068 319.4
[M+H-H2O]+ 1345.0409 307.4
[M+HCOO]- 1407.0418 325.9
[M+CH3COO]- 1421.0575 326.6
[M+Na-2H]- 1383.0183 352.0
[M]+ 1362.0431 366.2
[M]- 1362.0441 366.2
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.