CID 467830

Transsylvanoside-c

Structural Information

Molecular Formula
C48H78O18
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H78O18/c1-22-38(66-41-36(57)33(54)31(52)26(64-41)20-61-39-35(56)32(53)30(51)25(19-49)63-39)34(55)37(58)40(62-22)65-29-11-12-44(4)27(45(29,5)21-50)10-13-47(7)28(44)9-8-23-24-18-43(2,3)14-16-48(24,42(59)60)17-15-46(23,47)6/h8,22,24-41,49-58H,9-21H2,1-7H3,(H,59,60)/t22-,24-,25+,26+,27+,28+,29-,30+,31+,32-,33-,34-,35+,36+,37+,38-,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1
InChIKey
VINQZMMOIPTITQ-QWYWWIDCSA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-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-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.5188 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.526076 306.5
[M+Na]+ 965.508018 308.1
[M-H]- 941.511524 301.2
[M+NH4]+ 960.552623 306.1
[M+K]+ 981.481958 299.0
[M+H-H2O]+ 925.516060 300.2
[M+HCOO]- 987.517001 306.7
[M+CH3COO]- 1001.532651 309.1
[M+Na-2H]- 963.493466 330.9
[M]+ 942.51825142 308.8
[M]- 942.51934858 308.8
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.