CID 492233

(1r,5s,6r,7r,10r,20r,21r)-20-acetyloxy-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

Structural Information

Molecular Formula
C38H60O12
SMILES
CC(C)C(C)[C@]1(CC[C@@]2(C3CCC4[C@@]5(C3=CC[C@]2([C@@H]1C(=O)O)C)C[C@H]([C@@H](C4(COC5O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)C)C
InChI
InChI=1S/C38H60O12/c1-18(2)19(3)34(5)13-14-36(7)21-9-10-25-35(6)17-47-33(46)38(25,22(21)11-12-37(36,8)29(34)31(44)45)15-23(48-20(4)40)30(35)50-32-28(43)27(42)26(41)24(16-39)49-32/h11,18-19,21,23-30,32-33,39,41-43,46H,9-10,12-17H2,1-8H3,(H,44,45)/t19?,21?,23-,24-,25?,26-,27+,28-,29-,30+,32+,33?,34-,35?,36-,37+,38+/m1/s1
InChIKey
IAOFPTKYKOAKGZ-GKNNDAQOSA-N
Compound name
(1R,5S,6R,7R,10R,20R,21R)-20-acetyloxy-18-hydroxy-5,7,10,15-tetramethyl-7-(3-methylbutan-2-yl)-21-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.40845 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.41573 260.5
[M+Na]+ 731.39767 262.3
[M-H]- 707.40117 257.5
[M+NH4]+ 726.44227 261.1
[M+K]+ 747.37161 252.0
[M+H-H2O]+ 691.40571 250.7
[M+HCOO]- 753.40665 262.6
[M+CH3COO]- 767.42230 266.1
[M+Na-2H]- 729.38312 285.3
[M]+ 708.40790 269.8
[M]- 708.40900 269.8
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.