CID 6435276

73805-87-5

Structural Information

Molecular Formula
C20H35NO4
SMILES
CCN(CC)CCCCCOC(=O)/C=C/CC1CCC2C(C1)OCO2
InChI
InChI=1S/C20H35NO4/c1-3-21(4-2)13-6-5-7-14-23-20(22)10-8-9-17-11-12-18-19(15-17)25-16-24-18/h8,10,17-19H,3-7,9,11-16H2,1-2H3/b10-8+
InChIKey
BRIVFQMQWVGBPZ-CSKARUKUSA-N
Compound name
5-(diethylamino)pentyl (E)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.25662 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.263896 193.5
[M+Na]+ 376.245838 193.8
[M-H]- 352.249344 197.6
[M+NH4]+ 371.290443 206.4
[M+K]+ 392.219778 193.8
[M+H-H2O]+ 336.253880 186.1
[M+HCOO]- 398.254821 208.8
[M+CH3COO]- 412.270471 219.0
[M+Na-2H]- 374.231286 192.1
[M]+ 353.25607142 196.5
[M]- 353.25716858 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.