CID 44573473

16alpha-acetoxycalotropin

Structural Information

Molecular Formula
C31H42O11
SMILES
C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5(C[C@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)O
InChI
InChI=1S/C31H42O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28-,29-,30+,31+/m1/s1
InChIKey
BMPDNBQADRWROC-MVELXVHSSA-N
Compound name
[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-14-formyl-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

590.2727 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.27998 227.9
[M+Na]+ 613.26192 230.6
[M-H]- 589.26542 233.4
[M+NH4]+ 608.30652 238.5
[M+K]+ 629.23586 231.6
[M+H-H2O]+ 573.26996 223.2
[M+HCOO]- 635.27090 219.1
[M+CH3COO]- 649.28655 231.2
[M+Na-2H]- 611.24737 257.7
[M]+ 590.27215 226.1
[M]- 590.27325 226.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe