CID 156581439

Leptolyngbyolide d

Structural Information

Molecular Formula
C41H70O11
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)CO)OC)OC)C)O)OC
InChI
InChI=1S/C41H70O11/c1-25-13-16-30(43)20-31-11-10-12-32(51-31)22-37(48-8)35(24-42)38(49-9)23-36(47-7)28(4)41(52-39(44)18-14-25)29(5)40(45)26(2)15-17-33-21-34(46-6)19-27(3)50-33/h10-11,13-14,18,26-38,40-43,45H,12,15-17,19-24H2,1-9H3/b18-14+,25-13+/t26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38-,40-,41-/m0/s1
InChIKey
WLCGOUZSQSIKDE-VIRRSBRTSA-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]-16-(hydroxymethyl)-13,15,17-trimethoxy-6,12-dimethyl-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

738.4918 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.49908 281.3
[M+Na]+ 761.48102 276.0
[M-H]- 737.48452 282.1
[M+NH4]+ 756.52562 270.5
[M+K]+ 777.45496 280.4
[M+H-H2O]+ 721.48906 277.7
[M+HCOO]- 783.49000 273.8
[M+CH3COO]- 797.50565 281.4
[M+Na-2H]- 759.46647 314.5
[M]+ 738.49125 279.6
[M]- 738.49235 279.6
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.