CID 101277423

(1r,4r,9r,10s,12r,13s)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-15-en-13-ol

Structural Information

Molecular Formula
C20H32O2
SMILES
C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2C[C@H](C=C3)[C@@](C4)(CO)O)(C)C
InChI
InChI=1S/C20H32O2/c1-17(2)7-4-8-18(3)15(17)6-10-19-9-5-14(11-16(18)19)20(22,12-19)13-21/h5,9,14-16,21-22H,4,6-8,10-13H2,1-3H3/t14-,15+,16-,18+,19+,20+/m0/s1
InChIKey
YLPLMBSVCFKOSP-ICHMTLFLSA-N
Compound name
(1R,4R,9R,10S,12R,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadec-15-en-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 177.0
[M+Na]+ 327.22945 181.1
[M-H]- 303.23295 173.6
[M+NH4]+ 322.27405 203.2
[M+K]+ 343.20339 174.8
[M+H-H2O]+ 287.23749 168.0
[M+HCOO]- 349.23843 177.9
[M+CH3COO]- 363.25408 183.7
[M+Na-2H]- 325.21490 184.5
[M]+ 304.23968 173.5
[M]- 304.24078 173.5
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.