CID 71587784

Iso-fludelone

Structural Information

Molecular Formula
C27H39NO6
SMILES
C[C@H]1/C=C\C/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=NOC(=C2)C)/C)/C
InChI
InChI=1S/C27H39NO6/c1-16-9-8-10-17(2)25(31)20(5)26(32)27(6,7)23(29)15-24(30)33-22(12-11-16)18(3)13-21-14-19(4)34-28-21/h8,10-11,13-14,17,20,22-23,25,29,31H,9,12,15H2,1-7H3/b10-8-,16-11-,18-13+/t17-,20+,22-,23-,25-/m0/s1
InChIKey
JAYGOFBXDFAXBW-CYEKYUJNSA-N
Compound name
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

473.27774 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.28502 210.7
[M+Na]+ 496.26696 219.8
[M+NH4]+ 491.31156 213.8
[M+K]+ 512.24090 216.5
[M-H]- 472.27046 214.5
[M+Na-2H]- 494.25241 212.1
[M]+ 473.27719 212.6
[M]- 473.27829 212.6
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