CID 46882294

Aplidic acid c

Structural Information

Molecular Formula
C28H35NO3
SMILES
C1C[C@H]2C=C[C@H]([C@@H]([C@@H]2C1)/C=C/C=C/C(=O)NCCC3=CC=CC=C3)/C=C/CCCC(=O)O
InChI
InChI=1S/C28H35NO3/c30-27(29-21-20-22-10-3-1-4-11-22)16-8-7-14-25-23(12-5-2-6-17-28(31)32)18-19-24-13-9-15-26(24)25/h1,3-5,7-8,10-12,14,16,18-19,23-26H,2,6,9,13,15,17,20-21H2,(H,29,30)(H,31,32)/b12-5+,14-7+,16-8+/t23-,24+,25+,26-/m1/s1
InChIKey
FAGHADWDEDDYSS-ZFTNNBPWSA-N
Compound name
(E)-6-[(3aR,4R,5R,7aS)-4-[(1E,3E)-5-oxo-5-(2-phenylethylamino)penta-1,3-dienyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.2617 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.26898 212.4
[M+Na]+ 456.25092 212.1
[M-H]- 432.25442 215.5
[M+NH4]+ 451.29552 222.8
[M+K]+ 472.22486 204.1
[M+H-H2O]+ 416.25896 203.6
[M+HCOO]- 478.25990 227.1
[M+CH3COO]- 492.27555 228.7
[M+Na-2H]- 454.23637 206.9
[M]+ 433.26115 208.7
[M]- 433.26225 208.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.