CID 11189628

(1s,2s,5r,6r,9s,10s,11s,12s,13r,15s)-6-[(e,2r,5r)-5,6-dimethylhept-3-en-2-yl]-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-11,12,15-triol

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@]45[C@]3(C4)CC[C@@H](C5)O)O)O)C
InChI
InChI=1S/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3/b7-6+/t17-,18+,19-,20+,21-,22-,23-,24-,25+,26+,27-,28+/m0/s1
InChIKey
CREDXYMKNYHUGY-BELGCLGYSA-N
Compound name
(1S,2S,5R,6R,9S,10S,11S,12S,13R,15S)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-methylpentacyclo[11.4.1.01,13.02,10.05,9]octadecane-11,12,15-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.3447 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 204.9
[M+Na]+ 453.33392 207.8
[M-H]- 429.33742 206.7
[M+NH4]+ 448.37852 218.4
[M+K]+ 469.30786 202.3
[M+H-H2O]+ 413.34196 201.6
[M+HCOO]- 475.34290 203.7
[M+CH3COO]- 489.35855 230.2
[M+Na-2H]- 451.31937 198.6
[M]+ 430.34415 200.1
[M]- 430.34525 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.