CID 139589886

Bastimolide b

Structural Information

Molecular Formula
C44H84O11
SMILES
C/C/1=C/C(=O)O[C@@H](C[C@H](C[C@@H](CCC[C@H](CCC[C@H](C[C@H](CCCCC1)O)O)O)O)O)CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@@H](C(C)(C)C)O)O)O)O
InChI
InChI=1S/C44H84O11/c1-32-14-6-5-7-15-37(49)29-38(50)24-10-20-34(46)21-11-25-39(51)30-40(52)31-41(55-43(54)28-32)26-12-22-35(47)18-8-16-33(45)17-9-19-36(48)23-13-27-42(53)44(2,3)4/h28,33-42,45-53H,5-27,29-31H2,1-4H3/b32-28-/t33-,34+,35+,36-,37+,38-,39-,40+,41-,42+/m1/s1
InChIKey
SBOIIYFHQBOEPC-IFYMMUEESA-N
Compound name
(3Z,10S,12R,16S,20R,22S,24R)-10,12,16,20,22-pentahydroxy-4-methyl-24-[(4S,8S,12R,16S)-4,8,12,16-tetrahydroxy-17,17-dimethyloctadecyl]-1-oxacyclotetracos-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.6014 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.60868 284.2
[M+Na]+ 811.59062 287.3
[M-H]- 787.59412 280.4
[M+NH4]+ 806.63522 283.2
[M+K]+ 827.56456 271.2
[M+H-H2O]+ 771.59866 254.9
[M+HCOO]- 833.59960 284.1
[M+CH3COO]- 847.61525 272.2
[M+Na-2H]- 809.57607 304.9
[M]+ 788.60085 290.7
[M]- 788.60195 290.7
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

No patent data available for this compound.