PubChemLite - [3-[cyclopropyl(4-hydroxy-5,6,7,8,9,10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl]pheny]phenyl ester of carbamic acid (C28H29NO5)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)OC5=CC=CC=C5)O

InChI

InChI=1S/C28H29NO5/c30-26-22-13-6-1-2-7-14-23(22)34-27(31)25(26)24(18-15-16-18)19-9-8-10-20(17-19)29-28(32)33-21-11-4-3-5-12-21/h3-5,8-12,17-18,24,30H,1-2,6-7,13-16H2,(H,29,32)

InChIKey

PSBNSLMPHPTPPP-UHFFFAOYSA-N

Compound name

phenyl 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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	460.21184	169.3
[M+Na]+	482.19378	172.9
[M-H]-	458.19728	174.7
[M+NH4]+	477.23838	170.5
[M+K]+	498.16772	172.3
[M+H-H2O]+	442.20182	164.3
[M+HCOO]-	504.20276	176.5
[M+CH3COO]-	518.21841	172.4
[M+Na-2H]-	480.17923	168.4
[M]+	459.20401	169.7
[M]-	459.20511	169.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.21184

169.3

[M+Na]+

482.19378

172.9

[M-H]-

458.19728

174.7

[M+NH4]+

477.23838

170.5

[M+K]+

498.16772

172.3

[M+H-H2O]+

442.20182

164.3

[M+HCOO]-

504.20276

176.5

[M+CH3COO]-

518.21841

172.4

[M+Na-2H]-

480.17923

168.4

[M]+

459.20401

169.7

[M]-

459.20511

169.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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