CID 54672305

[(3s,4r,6r)-3-acetyloxy-2-hydroxy-6-[(1r,3r,6s,8r,12r,13r,15r,16r)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]-2-methylheptan-4-yl] acetate

Structural Information

Molecular Formula
C39H60O12
SMILES
C[C@H](C[C@H]([C@@H](C(C)(C)O)OC(=O)C)OC(=O)C)[C@H]1C(=O)[C@@H]([C@@]2([C@@]1(CC[C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)C)O
InChI
InChI=1S/C39H60O12/c1-19(16-23(49-20(2)40)32(35(6,7)47)50-21(3)41)27-29(44)31(46)37(9)25-11-10-24-34(4,5)26(51-33-30(45)28(43)22(42)17-48-33)12-13-38(24)18-39(25,38)15-14-36(27,37)8/h11,19,22-24,26-28,30-33,42-43,45-47H,10,12-18H2,1-9H3/t19-,22-,23-,24+,26+,27+,28+,30-,31+,32+,33+,36-,37-,38-,39+/m1/s1
InChIKey
REJVIGQRBBRIJE-CUBBNAKDSA-N
Compound name
[(3S,4R,6R)-3-acetyloxy-2-hydroxy-6-[(1R,3R,6S,8R,12R,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl]-2-methylheptan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.40845 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.41573 245.1
[M+Na]+ 743.39767 251.0
[M-H]- 719.40117 246.2
[M+NH4]+ 738.44227 247.4
[M+K]+ 759.37161 239.5
[M+H-H2O]+ 703.40571 229.7
[M+HCOO]- 765.40665 249.2
[M+CH3COO]- 779.42230 278.4
[M+Na-2H]- 741.38312 267.0
[M]+ 720.40790 255.5
[M]- 720.40900 255.5
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.