CID 483032

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

Structural Information

Molecular Formula
C27H18N2O12S2
SMILES
C1=CC2=C(C=C(C=C2C=C1NC(=O)C3=CC(=O)C=C(O3)C(=O)NC4=CC5=CC(=CC(=C5C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C27H18N2O12S2/c30-17-9-24(26(33)28-15-1-3-20-13(5-15)7-18(11-22(20)31)42(35,36)37)41-25(10-17)27(34)29-16-2-4-21-14(6-16)8-19(12-23(21)32)43(38,39)40/h1-12,31-32H,(H,28,33)(H,29,34)(H,35,36,37)(H,38,39,40)
InChIKey
QXFJXKAIMYHYDG-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

626.0301 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.03738 230.8
[M+Na]+ 649.01932 245.8
[M-H]- 625.02282 237.6
[M+NH4]+ 644.06392 240.6
[M+K]+ 664.99326 233.9
[M+H-H2O]+ 609.02736 221.5
[M+HCOO]- 671.02830 242.4
[M+CH3COO]- 685.04395 258.3
[M+Na-2H]- 647.00477 256.1
[M]+ 626.02955 268.7
[M]- 626.03065 268.7
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