CID 492501

Formyl-(5-isopentyl-4,5-dihydroisoxazol-3-yl)-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C27H39NO4
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C5=NOC(C5)CCC(C)C
InChI
InChI=1S/C27H39NO4/c1-15(2)6-8-19-11-23(28-32-19)26-13-20-17(5)7-9-21(20)25(14-29)12-18(26)10-22(16(3)4)27(25,26)24(30)31/h10,14-21H,6-9,11-13H2,1-5H3,(H,30,31)/t17-,18+,19?,20-,21-,25+,26-,27+/m1/s1
InChIKey
VBKMUVJFDXBWIW-OTJCAJAYSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[5-(3-methylbutyl)-4,5-dihydro-1,2-oxazol-3-yl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.2879 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.29518 210.2
[M+Na]+ 464.27712 214.9
[M-H]- 440.28062 215.9
[M+NH4]+ 459.32172 232.0
[M+K]+ 480.25106 210.8
[M+H-H2O]+ 424.28516 208.0
[M+HCOO]- 486.28610 218.4
[M+CH3COO]- 500.30175 232.4
[M+Na-2H]- 462.26257 202.2
[M]+ 441.28735 212.6
[M]- 441.28845 212.6
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.