CID 71587444

Panthenyl ethyl ether acetate

Structural Information

Molecular Formula
C13H25NO5
SMILES
CCOCCCNC(=O)[C@@H](C(C)(C)COC(=O)C)O
InChI
InChI=1S/C13H25NO5/c1-5-18-8-6-7-14-12(17)11(16)13(3,4)9-19-10(2)15/h11,16H,5-9H2,1-4H3,(H,14,17)/t11-/m0/s1
InChIKey
GMBVYJOWNGZGMU-NSHDSACASA-N
Compound name
[(3R)-4-(3-ethoxypropylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

71
Patents

275.17328 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.180556 167.0
[M+Na]+ 298.162498 170.2
[M-H]- 274.166004 165.0
[M+NH4]+ 293.207103 182.0
[M+K]+ 314.136438 170.5
[M+H-H2O]+ 258.170540 161.2
[M+HCOO]- 320.171481 185.1
[M+CH3COO]- 334.187131 200.4
[M+Na-2H]- 296.147946 167.5
[M]+ 275.17273142 171.4
[M]- 275.17382858 171.4
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