CID 54685525

[3-[cyclopropyl(4-hydroxy-5,6,7,8,9,10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl]phenyl]ethyl ester of carbamic acid

Structural Information

Molecular Formula
C24H29NO5
SMILES
CCOC(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O
InChI
InChI=1S/C24H29NO5/c1-2-29-24(28)25-17-9-7-8-16(14-17)20(15-12-13-15)21-22(26)18-10-5-3-4-6-11-19(18)30-23(21)27/h7-9,14-15,20,26H,2-6,10-13H2,1H3,(H,25,28)
InChIKey
ZXPBHQSVIXWUQN-UHFFFAOYSA-N
Compound name
ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

411.20456 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.21184 166.1
[M+Na]+ 434.19378 170.1
[M-H]- 410.19728 170.5
[M+NH4]+ 429.23838 168.4
[M+K]+ 450.16772 169.6
[M+H-H2O]+ 394.20182 161.6
[M+HCOO]- 456.20276 173.3
[M+CH3COO]- 470.21841 241.2
[M+Na-2H]- 432.17923 165.0
[M]+ 411.20401 167.2
[M]- 411.20511 167.2
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.