CID 483039

4-hydroxy-7-({4-hydroxy-6-[n-(5-hydroxy-7-sulfo(2-naphthyl))carbamoyl](2-pyridyl)}carbonylamino)naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C27H19N3O11S2
SMILES
C1=CC2=C(C=C(C=C2C=C1NC(=O)C3=CC(=O)C=C(N3)C(=O)NC4=CC5=CC(=CC(=C5C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C27H19N3O11S2/c31-17-9-22(26(34)28-15-1-3-20-13(5-15)7-18(11-24(20)32)42(36,37)38)30-23(10-17)27(35)29-16-2-4-21-14(6-16)8-19(12-25(21)33)43(39,40)41/h1-12,32-33H,(H,28,34)(H,29,35)(H,30,31)(H,36,37,38)(H,39,40,41)
InChIKey
NYZKSZQHUGGBPL-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]-4-oxo-1H-pyridine-2-carbonyl]amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

625.0461 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.05338 229.0
[M+Na]+ 648.03532 240.5
[M-H]- 624.03882 230.1
[M+NH4]+ 643.07992 234.3
[M+K]+ 664.00926 228.9
[M+H-H2O]+ 608.04336 220.4
[M+HCOO]- 670.04430 236.1
[M+CH3COO]- 684.05995 256.2
[M+Na-2H]- 646.02077 247.3
[M]+ 625.04555 262.3
[M]- 625.04665 262.3
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