CID 6477143

Methyl 9-(4-ethynyl-1,3,5-trimethyl-1h-pyrrol-2-yl)-3,7-dimethyl-2,4,6,8-nonatetraenoate

Structural Information

Molecular Formula
C21H25NO2
SMILES
CC1=C(N(C(=C1C#C)C)C)/C=C/C(=C/C=C/C(=C\C(=O)OC)/C)/C
InChI
InChI=1S/C21H25NO2/c1-8-19-17(4)20(22(6)18(19)5)13-12-15(2)10-9-11-16(3)14-21(23)24-7/h1,9-14H,2-7H3/b11-9+,13-12+,15-10+,16-14-
InChIKey
MHDOKRPIVXSMRQ-UFQVQNOHSA-N
Compound name
methyl (2Z,4E,6E,8E)-9-(4-ethynyl-1,3,5-trimethylpyrrol-2-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.18854 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.19582 179.7
[M+Na]+ 346.17776 189.0
[M-H]- 322.18126 180.3
[M+NH4]+ 341.22236 193.4
[M+K]+ 362.15170 182.4
[M+H-H2O]+ 306.18580 167.0
[M+HCOO]- 368.18674 192.9
[M+CH3COO]- 382.20239 216.9
[M+Na-2H]- 344.16321 173.2
[M]+ 323.18799 177.3
[M]- 323.18909 177.3
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.