CID 139031136

Methyl [(1e,5r)-5-{(3s)-3-[(2e,4e)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2h-pyran-6-yl}hexylidene]carbamate

Structural Information

Molecular Formula
C23H31NO6
SMILES
CCC/C(=C/C=C(\C)/C(=O)[C@@H]1C(=O)C=C(OC1=O)[C@H](C)CCCC=NC(=O)OC)/C
InChI
InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13?/t16-,20+/m1/s1
InChIKey
LTDLIPXLSBMTFP-IEFIFUALSA-N
Compound name
methyl N-[(5R)-5-[(5S)-5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxopyran-2-yl]hexylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.21515 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.22243 201.3
[M+Na]+ 440.20437 203.9
[M-H]- 416.20787 205.2
[M+NH4]+ 435.24897 210.6
[M+K]+ 456.17831 202.7
[M+H-H2O]+ 400.21241 193.7
[M+HCOO]- 462.21335 217.7
[M+CH3COO]- 476.22900 233.2
[M+Na-2H]- 438.18982 194.9
[M]+ 417.21460 206.7
[M]- 417.21570 206.7
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.