CID 46926878

Navamepent

Structural Information

Molecular Formula
C18H24O4
SMILES
CC(C)OC(=O)CCC[C@@H](C#C/C=C/C=C/[C@@H](CC#C)O)O
InChI
InChI=1S/C18H24O4/c1-4-10-16(19)11-7-5-6-8-12-17(20)13-9-14-18(21)22-15(2)3/h1,5-7,11,15-17,19-20H,9-10,13-14H2,2-3H3/b6-5+,11-7+/t16-,17-/m1/s1
InChIKey
ZVOCIIHCJJEFRQ-BHXBHYJPSA-N
Compound name
propan-2-yl (5S,8E,10E,12R)-5,12-dihydroxypentadeca-8,10-dien-6,14-diynoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

108
Patents

304.16745 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17473 179.1
[M+Na]+ 327.15667 185.6
[M-H]- 303.16017 177.4
[M+NH4]+ 322.20127 188.0
[M+K]+ 343.13061 181.5
[M+H-H2O]+ 287.16471 165.3
[M+HCOO]- 349.16565 183.5
[M+CH3COO]- 363.18130 220.3
[M+Na-2H]- 325.14212 174.0
[M]+ 304.16690 171.7
[M]- 304.16800 171.7
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