CID 73606

Khasianine

Structural Information

Molecular Formula
C39H63NO11
SMILES
C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)O)O)O)O)C)C)C)NC1
InChI
InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(46)31(44)34(27(17-41)49-36)50-35-32(45)30(43)29(42)20(3)47-35/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39?/m1/s1
InChIKey
KRQDMAXNTWLTDZ-FXQMNGNYSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

33
Patents

721.4401 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.44738 270.8
[M+Na]+ 744.42932 272.1
[M-H]- 720.43282 263.9
[M+NH4]+ 739.47392 270.4
[M+K]+ 760.40326 275.1
[M+H-H2O]+ 704.43736 262.2
[M+HCOO]- 766.43830 271.6
[M+CH3COO]- 780.45395 274.8
[M+Na-2H]- 742.41477 284.4
[M]+ 721.43955 271.5
[M]- 721.44065 271.5
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.