CID 171120138

Ent-3alpha-acetoxy-16beta,17,18-trihydroxyatisane

Structural Information

Molecular Formula
C22H36O5
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@@H]([C@@]1(C)CO)CC[C@]34[C@H]2C[C@H](CC3)[C@](C4)(CO)O)C
InChI
InChI=1S/C22H36O5/c1-14(25)27-18-6-7-19(2)16(20(18,3)12-23)5-9-21-8-4-15(10-17(19)21)22(26,11-21)13-24/h15-18,23-24,26H,4-13H2,1-3H3/t15-,16-,17-,18-,19+,20+,21+,22-/m0/s1
InChIKey
OUSPOFFCBMUVKE-CGGIHEHQSA-N
Compound name
[(1S,4S,5S,6S,9S,10R,12S,13R)-13-hydroxy-5,13-bis(hydroxymethyl)-5,9-dimethyl-6-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.2563 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.26358 194.0
[M+Na]+ 403.24552 196.1
[M-H]- 379.24902 188.0
[M+NH4]+ 398.29012 216.2
[M+K]+ 419.21946 191.5
[M+H-H2O]+ 363.25356 186.5
[M+HCOO]- 425.25450 190.4
[M+CH3COO]- 439.27015 198.3
[M+Na-2H]- 401.23097 199.2
[M]+ 380.25575 191.8
[M]- 380.25685 191.8
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.