CID 3069552

Dtxsid101005193

Structural Information

Molecular Formula
C23H38O8
SMILES
CC(C(=O)OC1[C@@H]2CC[C@@H]3C1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O)O
InChI
InChI=1S/C23H38O8/c1-11(24)18(27)31-17-12-6-7-13-21(5,29)14-8-15(25)19(2,3)23(14,30)16(26)9-22(13,17)10-20(12,4)28/h11-17,24-26,28-30H,6-10H2,1-5H3/t11?,12-,13-,14-,15-,16+,17?,20+,21+,22?,23-/m0/s1
InChIKey
XXODEMBNTRANPZ-NWRSHTILSA-N
Compound name
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.25668 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.26396 203.8
[M+Na]+ 465.24590 208.8
[M-H]- 441.24940 202.3
[M+NH4]+ 460.29050 224.3
[M+K]+ 481.21984 205.6
[M+H-H2O]+ 425.25394 204.0
[M+HCOO]- 487.25488 204.1
[M+CH3COO]- 501.27053 221.8
[M+Na-2H]- 463.23135 202.9
[M]+ 442.25613 200.1
[M]- 442.25723 200.1
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.