CID 171120743

Officinoterpenoside b

Structural Information

Molecular Formula
C42H68O15
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C42H68O15/c1-19-10-13-42(36(52)57-35-31(29(49)27(47)23(18-44)55-35)56-34-30(50)28(48)26(46)22(17-43)54-34)15-14-39(5)20(32(42)41(19,7)53)8-9-25-38(4)16-21(45)33(51)37(2,3)24(38)11-12-40(25,39)6/h8,19,21-35,43-51,53H,9-18H2,1-7H3/t19-,21-,22-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35+,38+,39-,40-,41-,42+/m1/s1
InChIKey
LAAQDTGBDMDDMK-GAYJKOJDSA-N
Compound name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

812.4558 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.46308 281.6
[M+Na]+ 835.44502 284.2
[M-H]- 811.44852 276.3
[M+NH4]+ 830.48962 281.4
[M+K]+ 851.41896 273.9
[M+H-H2O]+ 795.45306 273.2
[M+HCOO]- 857.45400 282.6
[M+CH3COO]- 871.46965 285.6
[M+Na-2H]- 833.43047 305.0
[M]+ 812.45525 284.3
[M]- 812.45635 284.3
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.