CID 136056777

74685-92-0

Structural Information

Molecular Formula
C54H39N9O22S6
SMILES
CC1=CC(=C(C=C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)O)N=NC4=C(C=C5C=C(C=CC5=C4O)NC6=CC7=CC(=C(C(=C7C=C6)O)N=NC8=C(C=C(C(=C8)C)N=NC9=CC1=C(C=CC=C1S(=O)(=O)O)C(=C9)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C54H39N9O22S6/c1-25-13-41(43(64)23-39(25)58-56-31-19-37-35(47(21-31)88(74,75)76)5-3-7-45(37)86(68,69)70)60-62-51-49(90(80,81)82)17-27-15-29(9-11-33(27)53(51)66)55-30-10-12-34-28(16-30)18-50(91(83,84)85)52(54(34)67)63-61-42-14-26(2)40(24-44(42)65)59-57-32-20-38-36(48(22-32)89(77,78)79)6-4-8-46(38)87(71,72)73/h3-24,55,64-67H,1-2H3,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)
InChIKey
CNQWGKPOPYMYFV-UHFFFAOYSA-N
Compound name
3-[[4-[[6-[[6-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1357.0533 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1358.0606 340.5
[M+Na]+ 1380.0425 356.5
[M-H]- 1356.0460 350.0
[M+NH4]+ 1375.0871 349.1
[M+K]+ 1396.0165 342.6
[M+H-H2O]+ 1340.0506 331.5
[M+HCOO]- 1402.0515 348.0
[M+CH3COO]- 1416.0672 348.3
[M+Na-2H]- 1378.0280 364.8
[M]+ 1357.0528 383.9
[M]- 1357.0538 383.9
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

patents stripe