CID 3069512

84849-16-1

Structural Information

Molecular Formula
C25H42O7
SMILES
C[C@]1(CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@H]1C3OC(=O)C(C)(C)C)(C)O)O)O)O
InChI
InChI=1S/C25H42O7/c1-20(2,3)19(28)32-18-13-8-9-14-23(7,30)15-10-16(26)21(4,5)25(15,31)17(27)11-24(14,18)12-22(13,6)29/h13-18,26-27,29-31H,8-12H2,1-7H3/t13-,14-,15-,16-,17+,18?,22+,23+,24?,25-/m0/s1
InChIKey
IZGGSVOKYXICQD-KMWUJZMOSA-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] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.29306 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.30034 208.0
[M+Na]+ 477.28228 213.3
[M-H]- 453.28578 207.5
[M+NH4]+ 472.32688 229.0
[M+K]+ 493.25622 209.6
[M+H-H2O]+ 437.29032 208.3
[M+HCOO]- 499.29126 208.4
[M+CH3COO]- 513.30691 225.4
[M+Na-2H]- 475.26773 208.8
[M]+ 454.29251 205.1
[M]- 454.29361 205.1
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.