CID 3040664

5,6-o-isopropylidene-dihydrolyoniol-b

Structural Information

Molecular Formula
C23H38O6
SMILES
C[C@]1(CC23C[C@@H]1CC[C@H]2[C@@]([C@@H]4C[C@@H](C(C45[C@@H]([C@H]3O)OC(O5)(C)C)(C)C)O)(C)O)O
InChI
InChI=1S/C23H38O6/c1-18(2)15(24)9-14-21(6,27)13-8-7-12-10-22(13,11-20(12,5)26)16(25)17-23(14,18)29-19(3,4)28-17/h12-17,24-27H,7-11H2,1-6H3/t12-,13-,14-,15-,16+,17+,20+,21+,22?,23?/m0/s1
InChIKey
LOQRYJCRHLVLHR-IMVHABQJSA-N
Compound name
(2S,3R,9S,11S,12R,13R,16S,17R)-5,5,8,8,12,17-hexamethyl-4,6-dioxapentacyclo[14.2.1.01,13.03,7.07,11]nonadecane-2,9,12,17-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.26685 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.27413 192.5
[M+Na]+ 433.25607 200.6
[M-H]- 409.25957 196.6
[M+NH4]+ 428.30067 216.8
[M+K]+ 449.23001 194.3
[M+H-H2O]+ 393.26411 191.2
[M+HCOO]- 455.26505 194.7
[M+CH3COO]- 469.28070 200.4
[M+Na-2H]- 431.24152 193.8
[M]+ 410.26630 190.7
[M]- 410.26740 190.7
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.