CID 101603339

Sagittariol

Structural Information

Molecular Formula
C20H34O2
SMILES
CC1CCC2(C(C1(C)CCC(C)(C=C)O)CCC=C2CO)C
InChI
InChI=1S/C20H34O2/c1-6-18(3,22)12-13-19(4)15(2)10-11-20(5)16(14-21)8-7-9-17(19)20/h6,8,15,17,21-22H,1,7,9-14H2,2-5H3
InChIKey
VAQFTHFEFSWPGQ-UHFFFAOYSA-N
Compound name
5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

306.2559 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.26318 177.7
[M+Na]+ 329.24512 182.3
[M-H]- 305.24862 178.2
[M+NH4]+ 324.28972 196.8
[M+K]+ 345.21906 177.7
[M+H-H2O]+ 289.25316 173.5
[M+HCOO]- 351.25410 188.5
[M+CH3COO]- 365.26975 204.6
[M+Na-2H]- 327.23057 179.9
[M]+ 306.25535 174.5
[M]- 306.25645 174.5
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

patents stripe