CID 101570752

Thevetin c

Structural Information

Molecular Formula
C42H66O19
SMILES
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@@]56[C@@]4(CC[C@@H]5[C@@]7(CC(=O)OC7)OC6)O)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C42H66O19/c1-18-34(61-37-32(50)30(48)28(46)24(60-37)15-54-36-31(49)29(47)27(45)23(14-43)59-36)35(53-3)33(51)38(57-18)58-20-6-9-39(2)19(12-20)4-5-22-21(39)7-10-40-16-56-41(13-26(44)55-17-41)25(40)8-11-42(22,40)52/h18-25,27-38,43,45-52H,4-17H2,1-3H3/t18-,19+,20-,21-,22+,23+,24+,25-,27+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey
GRAPNMOWHGCRLX-PPVIYJMXSA-N
Compound name
(1R,2S,5S,6R,9R,12S,13S,16S,18R)-2-hydroxy-16-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methylspiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

874.4198 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.42708 291.3
[M+Na]+ 897.40902 290.3
[M-H]- 873.41252 287.5
[M+NH4]+ 892.45362 291.3
[M+K]+ 913.38296 299.9
[M+H-H2O]+ 857.41706 288.9
[M+HCOO]- 919.41800 292.0
[M+CH3COO]- 933.43365 294.6
[M+Na-2H]- 895.39447 306.1
[M]+ 874.41925 288.5
[M]- 874.42035 288.5
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.