CID 487688

Pentahydroxy-isobutyl-trimethyl-[?]one

Structural Information

Molecular Formula
C27H44O6
SMILES
C[C@@H]1C[C@@]([C@@H]2[C@H]1[C@]3(CCC4C([C@H]3C2=O)[C@H]([C@@H]([C@@H]5[C@@]4(C[C@@H]([C@H](C5)O)O)C)O)O)C)(CC(C)C)O
InChI
InChI=1S/C27H44O6/c1-12(2)9-27(33)10-13(3)19-21(27)24(32)20-18-14(6-7-25(19,20)4)26(5)11-17(29)16(28)8-15(26)22(30)23(18)31/h12-23,28-31,33H,6-11H2,1-5H3/t13-,14?,15-,16+,17+,18?,19+,20+,21-,22-,23-,25-,26-,27-/m1/s1
InChIKey
IDHRDQMFJYOCOC-YCUOBJBBSA-N
Compound name
(2R,4S,5R,7R,8S,9R,13R,15S,16S,18S,19R,20R)-5,15,16,19,20-pentahydroxy-7,9,13-trimethyl-5-(2-methylpropyl)pentacyclo[10.8.0.02,9.04,8.013,18]icosan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.31378 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32106 214.5
[M+Na]+ 487.30300 219.1
[M-H]- 463.30650 212.9
[M+NH4]+ 482.34760 233.6
[M+K]+ 503.27694 212.4
[M+H-H2O]+ 447.31104 213.1
[M+HCOO]- 509.31198 211.5
[M+CH3COO]- 523.32763 233.4
[M+Na-2H]- 485.28845 207.5
[M]+ 464.31323 208.3
[M]- 464.31433 208.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.