CID 171118622

(5e,7e)-8-[(3as,4r,5r,7ar)-4-[(1z,3e)-5-oxo-5-(isobutylamino)-penta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]octa-5,7-dienoic acid

Structural Information

Molecular Formula
C26H37NO3
SMILES
CC(C)CNC(=O)/C=C/C=C\[C@H]1[C@H]2CCC[C@@H]2C=C[C@H]1/C=C/C=C/CCCC(=O)O
InChI
InChI=1S/C26H37NO3/c1-20(2)19-27-25(28)15-9-8-13-23-21(17-18-22-12-10-14-24(22)23)11-6-4-3-5-7-16-26(29)30/h3-4,6,8-9,11,13,15,17-18,20-24H,5,7,10,12,14,16,19H2,1-2H3,(H,27,28)(H,29,30)/b4-3+,11-6+,13-8-,15-9+/t21-,22-,23-,24+/m1/s1
InChIKey
HTQZOGVFFXUYST-NQIATJPLSA-N
Compound name
(5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylpropylamino)-5-oxopenta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]octa-5,7-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.27734 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.28462 209.7
[M+Na]+ 434.26656 209.4
[M-H]- 410.27006 209.6
[M+NH4]+ 429.31116 221.6
[M+K]+ 450.24050 202.1
[M+H-H2O]+ 394.27460 202.5
[M+HCOO]- 456.27554 222.8
[M+CH3COO]- 470.29119 226.3
[M+Na-2H]- 432.25201 201.9
[M]+ 411.27679 206.6
[M]- 411.27789 206.6
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.