CID 3042886

54781-72-5

Structural Information

Molecular Formula
C22H36O7
SMILES
CC(=O)O[C@@H]1CC23C[C@@](C([C@@H]2O)CC[C@H]3[C@@]([C@H]4[C@]1(C([C@H](C4)O)(C)C)O)(C)O)(C)O
InChI
InChI=1S/C22H36O7/c1-11(23)29-16-9-21-10-19(4,26)12(17(21)25)6-7-13(21)20(5,27)14-8-15(24)18(2,3)22(14,16)28/h12-17,24-28H,6-10H2,1-5H3/t12?,13-,14-,15-,16+,17-,19+,20+,21?,22-/m0/s1
InChIKey
FAQBWQCBGONEEW-NRRITJRQSA-N
Compound name
[(3R,4R,6S,8S,9R,10R,14R,16S)-4,6,9,14,16-pentahydroxy-5,5,9,14-tetramethyl-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.2461 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.25338 196.7
[M+Na]+ 435.23532 203.1
[M-H]- 411.23882 196.7
[M+NH4]+ 430.27992 219.2
[M+K]+ 451.20926 198.7
[M+H-H2O]+ 395.24336 196.1
[M+HCOO]- 457.24430 199.6
[M+CH3COO]- 471.25995 217.7
[M+Na-2H]- 433.22077 196.9
[M]+ 412.24555 193.3
[M]- 412.24665 193.3
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.