CID 171118623

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

Structural Information

Molecular Formula
C27H39NO3
SMILES
CCC(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/C27H39NO3/c1-3-21(2)20-28-26(29)16-10-9-14-24-22(18-19-23-13-11-15-25(23)24)12-7-5-4-6-8-17-27(30)31/h4-5,7,9-10,12,14,16,18-19,21-25H,3,6,8,11,13,15,17,20H2,1-2H3,(H,28,29)(H,30,31)/b5-4+,12-7+,14-9-,16-10+/t21?,22-,23-,24-,25+/m1/s1
InChIKey
WBGZKELJCWPLJG-LLNDUFDVSA-N
Compound name
(5E,7E)-8-[(3aS,4S,5R,7aR)-4-[(1Z,3E)-5-(2-methylbutylamino)-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

425.293 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.30028 214.0
[M+Na]+ 448.28222 213.3
[M-H]- 424.28572 213.8
[M+NH4]+ 443.32682 225.4
[M+K]+ 464.25616 205.8
[M+H-H2O]+ 408.29026 206.7
[M+HCOO]- 470.29120 226.8
[M+CH3COO]- 484.30685 229.2
[M+Na-2H]- 446.26767 205.8
[M]+ 425.29245 211.3
[M]- 425.29355 211.3
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.