CID 16050328

D4k2zlp4dt

Structural Information

Molecular Formula
C21H32O2
SMILES
CCCCCC1=CC(=C2[C@@H]3CC(CC[C@H]3C(OC2=C1)(C)C)C)O
InChI
InChI=1S/C21H32O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h12-14,16-17,22H,5-11H2,1-4H3/t14?,16-,17-/m1/s1
InChIKey
XKRHRBJLCLXSGE-VNCLPFQGSA-N
Compound name
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

59
Patents

316.24023 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.24751 179.6
[M+Na]+ 339.22945 185.7
[M-H]- 315.23295 183.2
[M+NH4]+ 334.27405 196.9
[M+K]+ 355.20339 181.7
[M+H-H2O]+ 299.23749 172.7
[M+HCOO]- 361.23843 191.6
[M+CH3COO]- 375.25408 210.9
[M+Na-2H]- 337.21490 181.5
[M]+ 316.23968 179.1
[M]- 316.24078 179.1
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

patents stripe