CID 483038

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

Structural Information

Molecular Formula
C43H30N6O16S2
SMILES
CC1=C(C=CC(=C1)C(=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=C(C=C(C=C7)C(=O)O)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H30N6O16S2/c1-19-11-21(42(55)56)3-9-30(19)46-48-36-34(66(59,60)61)15-23-13-25(5-7-28(23)38(36)51)44-40(53)32-17-27(50)18-33(65-32)41(54)45-26-6-8-29-24(14-26)16-35(67(62,63)64)37(39(29)52)49-47-31-10-4-22(43(57)58)12-20(31)2/h3-18,51-52H,1-2H3,(H,44,53)(H,45,54)(H,55,56)(H,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
JDLKQTBHTFYARN-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[[6-[(4-carboxy-2-methylphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]-4-oxopyran-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

950.11597 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.12325 301.7
[M+Na]+ 973.10519 312.7
[M-H]- 949.10869 309.3
[M+NH4]+ 968.14979 308.9
[M+K]+ 989.07913 300.7
[M+H-H2O]+ 933.11323 286.9
[M+HCOO]- 995.11417 308.9
[M+CH3COO]- 1009.1298 310.8
[M+Na-2H]- 971.09064 332.2
[M]+ 950.11542 348.0
[M]- 950.11652 348.0
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