CID 46211311

[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4ar,5s,6ar,6as,6br,8ar,10s,12ar,14bs)-5,10-dihydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Structural Information

Molecular Formula
C35H54O9
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(=C)CC5)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O
InChI
InChI=1S/C35H54O9/c1-18-9-14-35(30(42)44-29-28(41)27(40)26(39)21(17-36)43-29)20(15-18)19-7-8-23-32(4)12-11-24(37)31(2,3)22(32)10-13-33(23,5)34(19,6)16-25(35)38/h7,20-29,36-41H,1,8-17H2,2-6H3/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,32-,33+,34+,35+/m0/s1
InChIKey
DTTMCCVFOHHSSH-QDAMGARXSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,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

618.3768 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.38408 247.0
[M+Na]+ 641.36602 248.7
[M-H]- 617.36952 245.1
[M+NH4]+ 636.41062 256.9
[M+K]+ 657.33996 247.0
[M+H-H2O]+ 601.37406 239.1
[M+HCOO]- 663.37500 233.3
[M+CH3COO]- 677.39065 261.1
[M+Na-2H]- 639.35147 243.4
[M]+ 618.37625 239.2
[M]- 618.37735 239.2
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.