CID 24041590

Du5bq63j05

Structural Information

Molecular Formula
C20H32O2
SMILES
CCCCCC(C)(C)C1=CC(=C(C=C1)[C@H]2CCC[C@H](C2)O)O
InChI
InChI=1S/C20H32O2/c1-4-5-6-12-20(2,3)16-10-11-18(19(22)14-16)15-8-7-9-17(21)13-15/h10-11,14-15,17,21-22H,4-9,12-13H2,1-3H3/t15-,17+/m0/s1
InChIKey
KQUGQXNYBWYGAI-DOTOQJQBSA-N
Compound name
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

304.24023 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.24751 177.8
[M+Na]+ 327.22945 180.9
[M-H]- 303.23295 180.5
[M+NH4]+ 322.27405 191.6
[M+K]+ 343.20339 176.2
[M+H-H2O]+ 287.23749 170.9
[M+HCOO]- 349.23843 191.6
[M+CH3COO]- 363.25408 204.0
[M+Na-2H]- 325.21490 177.5
[M]+ 304.23968 174.6
[M]- 304.24078 174.6
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