CID 6441405

Floradanin

Structural Information

Molecular Formula
C21H31NO9
SMILES
C[C@@H]1CC(C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)OC(=O)C)C)(C(C)O)O
InChI
InChI=1S/C21H31NO9/c1-12-10-21(28,13(2)23)19(27)30-16-7-9-22(5)8-6-15(17(16)25)11-29-18(26)20(12,4)31-14(3)24/h6,12-13,16,23,28H,7-11H2,1-5H3/b15-6-/t12-,13?,16-,20-,21?/m1/s1
InChIKey
MPJBVZKNLCGQHF-HOVRZMKWSA-N
Compound name
[(1R,6R,7R,11Z)-4-hydroxy-4-(1-hydroxyethyl)-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.1999 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.20718 202.0
[M+Na]+ 464.18912 203.6
[M+NH4]+ 459.23372 202.7
[M+K]+ 480.16306 201.1
[M-H]- 440.19262 201.3
[M+Na-2H]- 462.17457 199.7
[M]+ 441.19935 201.8
[M]- 441.20045 201.8
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

No patent data available for this compound.