CID 483067

4-(4-{[6-({4-[(6-{[4-(3-carboxypropyl)phenyl]diazenyl}-5-hydroxy-7-sulfo(2-naphthyl))amino]-2,3-dioxocyclobut-1(4)-enyl}amino)-1-hydroxy-3-sulfo-2-naphthyl]diazenyl}phenyl)butanoic acid

Structural Information

Molecular Formula
C44H36N6O14S2
SMILES
C1=CC(=CC=C1CCCC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=C(C(=O)C4=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CCCC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C44H36N6O14S2/c51-35(52)5-1-3-23-7-11-27(12-8-23)47-49-37-33(65(59,60)61)21-25-19-29(15-17-31(25)41(37)55)45-39-40(44(58)43(39)57)46-30-16-18-32-26(20-30)22-34(66(62,63)64)38(42(32)56)50-48-28-13-9-24(10-14-28)4-2-6-36(53)54/h7-22,45-46,55-56H,1-6H2,(H,51,52)(H,53,54)(H,59,60,61)(H,62,63,64)
InChIKey
AVTRRLBWCOBFMW-UHFFFAOYSA-N
Compound name
4-[4-[[6-[[2-[[6-[[4-(3-carboxypropyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

936.1731 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.18038 302.5
[M+Na]+ 959.16232 314.2
[M-H]- 935.16582 307.7
[M+NH4]+ 954.20692 308.9
[M+K]+ 975.13626 301.5
[M+H-H2O]+ 919.17036 285.7
[M+HCOO]- 981.17130 308.9
[M+CH3COO]- 995.18695 310.8
[M+Na-2H]- 957.14777 329.2
[M]+ 936.17255 343.9
[M]- 936.17365 343.9
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