CID 171116435

Limnantheoside c

Structural Information

Molecular Formula
C38H62O16
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI
InChI=1S/C38H62O16/c1-34(2,48)9-8-26(43)37(5,49)25-7-11-38(50)18-12-20(40)19-13-23(21(41)14-35(19,3)17(18)6-10-36(25,38)4)52-32-30(47)31(22(42)16-51-32)54-33-29(46)28(45)27(44)24(15-39)53-33/h12,17,19,21-33,39,41-50H,6-11,13-16H2,1-5H3/t17-,19-,21-,22+,23+,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,35+,36+,37+,38+/m0/s1
InChIKey
CLHMVLWTBMDTQO-MBTHFRRRSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,14-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.4038 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.41108 264.6
[M+Na]+ 797.39302 266.9
[M-H]- 773.39652 260.6
[M+NH4]+ 792.43762 264.9
[M+K]+ 813.36696 264.0
[M+H-H2O]+ 757.40106 254.5
[M+HCOO]- 819.40200 266.2
[M+CH3COO]- 833.41765 269.7
[M+Na-2H]- 795.37847 284.6
[M]+ 774.40325 265.0
[M]- 774.40435 265.0
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.