CID 171116457

Lehmanniaside

Structural Information

Molecular Formula
C37H60O10
SMILES
CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O)C)O)[C@]7(CC[C@@H](C(O7)(C)C)O)C)C)O)O
InChI
InChI=1S/C37H60O10/c1-19(38)45-27-26(43)22(41)17-44-30(27)46-25-10-12-37-18-36(37)14-13-33(6)29(35(8)11-9-24(42)32(4,5)47-35)21(40)16-34(33,7)23(36)15-20(39)28(37)31(25,2)3/h20-30,39-43H,9-18H2,1-8H3/t20-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30-,33+,34-,35+,36-,37+/m0/s1
InChIKey
UISLMRGQDOHPNO-HQIOABIXSA-N
Compound name
[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-hydroxy-2,6,6-trimethyloxan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.41864 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.42592 237.3
[M+Na]+ 687.40786 240.8
[M-H]- 663.41136 241.9
[M+NH4]+ 682.45246 245.3
[M+K]+ 703.38180 245.5
[M+H-H2O]+ 647.41590 235.6
[M+HCOO]- 709.41684 223.4
[M+CH3COO]- 723.43249 267.2
[M+Na-2H]- 685.39331 267.8
[M]+ 664.41809 250.4
[M]- 664.41919 250.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.