CID 483030

3-[(6-{[6-(n-{6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)(2-pyridyl)]carbonylamino}-1-hydroxy-3-sulfo(2-naphthyl))diazenyl]-2,5,6-trifluorobenzoic acid

Structural Information

Molecular Formula
C41H21F6N7O14S2
SMILES
C1=CC(=NC(=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC(=C(C(=C4F)C(=O)O)F)F)S(=O)(=O)O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC(=C(C(=C7F)C(=O)O)F)F)S(=O)(=O)O
InChI
InChI=1S/C41H21F6N7O14S2/c42-20-12-24(32(46)28(30(20)44)40(59)60)51-53-34-26(69(63,64)65)10-14-8-16(4-6-18(14)36(34)55)48-38(57)22-2-1-3-23(50-22)39(58)49-17-5-7-19-15(9-17)11-27(70(66,67)68)35(37(19)56)54-52-25-13-21(43)31(45)29(33(25)47)41(61)62/h1-13,55-56H,(H,48,57)(H,49,58)(H,59,60)(H,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
ZLOTUMXMXIVYPH-UHFFFAOYSA-N
Compound name
3-[[6-[[6-[[6-[(3-carboxy-2,4,5-trifluorophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5,6-trifluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1013.0492 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.0565 311.8
[M+Na]+ 1036.0384 324.2
[M-H]- 1012.0419 318.4
[M+NH4]+ 1031.0830 318.8
[M+K]+ 1052.0124 308.7
[M+H-H2O]+ 996.04646 295.5
[M+HCOO]- 1058.0474 318.6
[M+CH3COO]- 1072.0631 320.2
[M+Na-2H]- 1034.0239 340.1
[M]+ 1013.0487 358.0
[M]- 1013.0497 358.0
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