CID 136075983

71033-10-8

Structural Information

Molecular Formula
C52H37N11O20S6
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)N=NC2=C3C=CC(=CC3=C(C=C2)N=NC4=C(C=C5C=C(C=CC5=C4O)NC6=CC7=CC(=C(C(=C7C=C6)O)N=NC8=C9C=CC(=CC9=C(C=C8)N=NC1=C(C=C(C=C1)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C52H37N11O20S6/c53-27-1-11-43(45(21-27)86(72,73)74)60-56-39-13-16-42(38-24-32(85(69,70)71)5-9-35(38)39)59-63-50-48(89(81,82)83)20-26-18-30(4-8-34(26)52(50)65)55-29-3-7-33-25(17-29)19-47(88(78,79)80)49(51(33)64)62-58-40-14-15-41(37-23-31(84(66,67)68)6-10-36(37)40)57-61-44-12-2-28(54)22-46(44)87(75,76)77/h1-24,55,64-65H,53-54H2,(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)
InChIKey
JTWXPUYJGZSUTP-UHFFFAOYSA-N
Compound name
3-[[4-[(4-amino-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-7-[[6-[[4-[(4-amino-2-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1327.0541 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1328.0614 302.1
[M+Na]+ 1350.0433 310.6
[M+NH4]+ 1345.0879 308.9
[M+K]+ 1366.0173 307.9
[M-H]- 1326.0468 306.1
[M+Na-2H]- 1348.0288 328.7
[M]+ 1327.0536 308.2
[M]- 1327.0546 308.2
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.