CID 11669451

Lancifodilactone h

Structural Information

Molecular Formula
C27H40O5
SMILES
C[C@@H]1CCC(=O)O[C@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CCC(=O)C([C@@H]6C[C@@H]([C@H]5[C@@]3(C2)C)O)(C)C)O)C
InChI
InChI=1S/C27H40O5/c1-14-6-7-20(31)32-16-11-24(4)22-15(28)10-17-23(2,3)18(29)8-9-26(17)13-27(22,26)12-19(30)25(24,5)21(14)16/h14-17,19,21-22,28,30H,6-13H2,1-5H3/t14-,15+,16-,17+,19-,21+,22+,24+,25-,26-,27+/m1/s1
InChIKey
VOQMBAJQSRMTML-CMXOSDEXSA-N
Compound name
(1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

444.28757 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 199.8
[M+Na]+ 467.27679 206.8
[M-H]- 443.28029 205.9
[M+NH4]+ 462.32139 215.7
[M+K]+ 483.25073 203.9
[M+H-H2O]+ 427.28483 195.5
[M+HCOO]- 489.28577 197.9
[M+CH3COO]- 503.30142 206.0
[M+Na-2H]- 465.26224 199.5
[M]+ 444.28702 197.1
[M]- 444.28812 197.1
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