CID 5279526

Micrandilactone c

Structural Information

Molecular Formula
C29H42O9
SMILES
CC1=C[C@@H](OC1=O)[C@@H]([C@H](C)[C@@H]2C[C@H]([C@@]3([C@]2(CC[C@@]4([C@@H]3CC[C@H]5[C@@]6(C4)[C@H](CC(=O)O6)OC5(C)C)O)C)O)O)O
InChI
InChI=1S/C29H42O9/c1-14-10-17(36-24(14)33)23(32)15(2)16-11-20(30)29(35)19-7-6-18-25(3,4)37-21-12-22(31)38-28(18,21)13-27(19,34)9-8-26(16,29)5/h10,15-21,23,30,32,34-35H,6-9,11-13H2,1-5H3/t15-,16+,17-,18-,19+,20-,21+,23-,26+,27-,28+,29+/m1/s1
InChIKey
LGYLRQGGJPTPQG-BLPBXWTOSA-N
Compound name
(1R,3S,7S,10R,13S,14R,15R,17S,18S)-1,14,15-trihydroxy-17-[(1R,2R)-1-hydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

534.2829 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29018 220.6
[M+Na]+ 557.27212 224.9
[M-H]- 533.27562 228.2
[M+NH4]+ 552.31672 237.8
[M+K]+ 573.24606 222.0
[M+H-H2O]+ 517.28016 222.1
[M+HCOO]- 579.28110 219.6
[M+CH3COO]- 593.29675 226.1
[M+Na-2H]- 555.25757 215.8
[M]+ 534.28235 218.7
[M]- 534.28345 218.7
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.