CID 40587

Nanaomycin b

Structural Information

Molecular Formula
C16H16O7
SMILES
CC1[C@@]2(C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O)O
InChI
InChI=1S/C16H16O7/c1-7-16(22)10(5-8(23-7)6-12(18)19)14(20)9-3-2-4-11(17)13(9)15(16)21/h2-4,7-8,10,17,22H,5-6H2,1H3,(H,18,19)/t7?,8-,10?,16+/m1/s1
InChIKey
IRFITFGOKXSNHV-GHYDZUPMSA-N
Compound name
2-[(3R,10aR)-9,10a-dihydroxy-1-methyl-5,10-dioxo-1,3,4,4a-tetrahydrobenzo[g]isochromen-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

320.0896 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09688 168.8
[M+Na]+ 343.07882 179.0
[M+NH4]+ 338.12342 175.6
[M+K]+ 359.05276 174.1
[M-H]- 319.08232 169.2
[M+Na-2H]- 341.06427 169.5
[M]+ 320.08905 170.2
[M]- 320.09015 170.2
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