CID 483034

2-(4-{[6-({6-[n-(6-{[4-(carboxymethyl)phenyl]diazenyl}-5-hydroxy-7-sulfo(2-naphthyl))carbamoyl]-4-oxopyran-2-yl}carbonylamino)-1-hydroxy-3-sulfo-2-naphthyl]diazenyl}phenyl)acetic acid

Structural Information

Molecular Formula
C43H30N6O16S2
SMILES
C1=CC(=CC=C1CC(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC(=O)C=C(O4)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC=C(C=C7)CC(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H30N6O16S2/c50-29-19-32(42(57)44-27-9-11-30-23(15-27)17-34(66(59,60)61)38(40(30)55)48-46-25-5-1-21(2-6-25)13-36(51)52)65-33(20-29)43(58)45-28-10-12-31-24(16-28)18-35(67(62,63)64)39(41(31)56)49-47-26-7-3-22(4-8-26)14-37(53)54/h1-12,15-20,55-56H,13-14H2,(H,44,57)(H,45,58)(H,51,52)(H,53,54)(H,59,60,61)(H,62,63,64)
InChIKey
VMDZZRGAKRAPPS-UHFFFAOYSA-N
Compound name
2-[4-[[6-[[6-[[6-[[4-(carboxymethyl)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

950.11597 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.12325 300.3
[M+Na]+ 973.10519 310.6
[M-H]- 949.10869 307.3
[M+NH4]+ 968.14979 307.1
[M+K]+ 989.07913 299.5
[M+H-H2O]+ 933.11323 284.6
[M+HCOO]- 995.11417 307.1
[M+CH3COO]- 1009.1298 309.0
[M+Na-2H]- 971.09064 329.8
[M]+ 950.11542 345.8
[M]- 950.11652 345.8
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