CID 156581438

Leptolyngbyolide c

Structural Information

Molecular Formula
C41H70O10
SMILES
C[C@H]1C[C@H](C[C@@H](O1)CC[C@H](C)[C@@H]([C@H](C)[C@@H]2[C@H]([C@@H](C[C@@H]([C@@H]([C@H](C[C@@H]3CC=C[C@H](O3)C[C@H](C/C=C(/C=C/C(=O)O2)\C)O)OC)C)OC)OC)C)O)OC
InChI
InChI=1S/C41H70O10/c1-25-14-17-31(42)21-32-12-11-13-33(50-32)23-36(46-8)28(4)37(47-9)24-38(48-10)29(5)41(51-39(43)19-15-25)30(6)40(44)26(2)16-18-34-22-35(45-7)20-27(3)49-34/h11-12,14-15,19,26-38,40-42,44H,13,16-18,20-24H2,1-10H3/b19-15+,25-14+/t26-,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-,37-,38+,40-,41-/m0/s1
InChIKey
XIDJAWCQNJMXID-JQKQTBLXSA-N
Compound name
(1R,3S,5E,7E,11R,12S,13R,15S,16R,17S,19S)-3-hydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-13,15,17-trimethoxy-6,12,16-trimethyl-10,23-dioxabicyclo[17.3.1]tricosa-5,7,21-trien-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.4969 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.50418 279.5
[M+Na]+ 745.48612 275.0
[M-H]- 721.48962 281.6
[M+NH4]+ 740.53072 270.1
[M+K]+ 761.46006 278.9
[M+H-H2O]+ 705.49416 275.7
[M+HCOO]- 767.49510 273.2
[M+CH3COO]- 781.51075 280.6
[M+Na-2H]- 743.47157 264.0
[M]+ 722.49635 277.9
[M]- 722.49745 277.9
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.