CID 155925029

(1s,4r,5r,6r,9r,10s,12s,13r)-6,13-dihydroxy-5,9-dimethyl-16-methylene-tetracyclo[10.2.2.01,10.04,9]hexadecan-14-one

Structural Information

Molecular Formula
C19H28O3
SMILES
C[C@@H]1[C@H]2CC[C@]34CC(=C)[C@H](C[C@H]3[C@@]2(CC[C@H]1O)C)[C@H](C4=O)O
InChI
InChI=1S/C19H28O3/c1-10-9-19-7-4-13-11(2)14(20)5-6-18(13,3)15(19)8-12(10)16(21)17(19)22/h11-16,20-21H,1,4-9H2,2-3H3/t11-,12+,13-,14-,15+,16-,18-,19+/m1/s1
InChIKey
KIWITDQOLTVULY-LONGRRIYSA-N
Compound name
(1S,4R,5R,6R,9R,10S,12S,13R)-6,13-dihydroxy-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.20386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 172.1
[M+Na]+ 327.19308 175.8
[M-H]- 303.19658 168.5
[M+NH4]+ 322.23768 195.0
[M+K]+ 343.16702 169.9
[M+H-H2O]+ 287.20112 165.3
[M+HCOO]- 349.20206 172.2
[M+CH3COO]- 363.21771 178.8
[M+Na-2H]- 325.17853 176.4
[M]+ 304.20331 167.1
[M]- 304.20441 167.1
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.