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 340.8
[M+Na]+ 1350.0433 355.9
[M-H]- 1326.0468 349.6
[M+NH4]+ 1345.0879 349.1
[M+K]+ 1366.0173 344.3
[M+H-H2O]+ 1310.0514 331.1
[M+HCOO]- 1372.0523 348.0
[M+CH3COO]- 1386.0680 348.1
[M+Na-2H]- 1348.0288 366.1
[M]+ 1327.0536 385.2
[M]- 1327.0546 385.2
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.