CID 163321963

Hiv-1 integrase inhibitor 9

Structural Information

Molecular Formula
C18H12N2O10
SMILES
COC(=O)C1=C(C=CC(=C1)NC(=O)C2=CC3=CC(=C(C(=C3OC2=O)O)O)[N+](=O)[O-])O
InChI
InChI=1S/C18H12N2O10/c1-29-17(25)9-6-8(2-3-12(9)21)19-16(24)10-4-7-5-11(20(27)28)13(22)14(23)15(7)30-18(10)26/h2-6,21-23H,1H3,(H,19,24)
InChIKey
YUHMHFTUCNXBEA-UHFFFAOYSA-N
Compound name
methyl 5-[(7,8-dihydroxy-6-nitro-2-oxochromene-3-carbonyl)amino]-2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

416.0492 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.05648 186.4
[M+Na]+ 439.03842 192.4
[M-H]- 415.04192 191.9
[M+NH4]+ 434.08302 192.5
[M+K]+ 455.01236 188.0
[M+H-H2O]+ 399.04646 181.8
[M+HCOO]- 461.04740 204.8
[M+CH3COO]- 475.06305 216.6
[M+Na-2H]- 437.02387 191.5
[M]+ 416.04865 189.1
[M]- 416.04975 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe