CID 442757

Nanaomycin a

Structural Information

Molecular Formula
C16H14O6
SMILES
C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O
InChI
InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1
InChIKey
ZCJHPTKRISJQTN-JGVFFNPUSA-N
Compound name
2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

33
References

277
Patents

302.07904 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08632 162.8
[M+Na]+ 325.06826 171.4
[M-H]- 301.07176 166.6
[M+NH4]+ 320.11286 177.6
[M+K]+ 341.04220 169.1
[M+H-H2O]+ 285.07630 156.7
[M+HCOO]- 347.07724 176.8
[M+CH3COO]- 361.09289 203.2
[M+Na-2H]- 323.05371 165.9
[M]+ 302.07849 163.9
[M]- 302.07959 163.9
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