CID 46882260

Aplidic acid b

Structural Information

Molecular Formula
C30H37NO3
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/C=C/CCCC(=O)O
InChI
InChI=1S/C30H37NO3/c32-29(31-23-22-24-12-5-4-6-13-24)18-10-9-16-27-25(20-21-26-15-11-17-28(26)27)14-7-2-1-3-8-19-30(33)34/h1-2,4-7,9-10,12-14,16,18,20-21,25-28H,3,8,11,15,17,19,22-23H2,(H,31,32)(H,33,34)/b2-1+,14-7+,16-9+,18-10+/t25-,26+,27+,28-/m1/s1
InChIKey
QRWPHMHMPOYWGH-JUHMXDIUSA-N
Compound name
(5E,7E)-8-[(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]octa-5,7-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.27734 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.28462 220.1
[M+Na]+ 482.26656 219.4
[M-H]- 458.27006 223.0
[M+NH4]+ 477.31116 229.5
[M+K]+ 498.24050 210.4
[M+H-H2O]+ 442.27460 211.1
[M+HCOO]- 504.27554 234.3
[M+CH3COO]- 518.29119 233.2
[M+Na-2H]- 480.25201 213.7
[M]+ 459.27679 216.4
[M]- 459.27789 216.4
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.