CID 492505

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

Structural Information

Molecular Formula
C28H33NO4
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)C6=CC=CC=C6
InChI
InChI=1S/C28H33NO4/c1-16(2)22-11-19-13-26(15-30)21-10-9-17(3)20(21)14-27(19,28(22,26)25(31)32)24-12-23(33-29-24)18-7-5-4-6-8-18/h4-8,11,15-17,19-21,23H,9-10,12-14H2,1-3H3,(H,31,32)/t17-,19+,20-,21-,23?,26+,27-,28+/m1/s1
InChIKey
CYJISELXMMZBFJ-QQBWXWQMSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-(5-phenyl-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

447.24097 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.24825 207.5
[M+Na]+ 470.23019 213.5
[M-H]- 446.23369 217.2
[M+NH4]+ 465.27479 228.7
[M+K]+ 486.20413 208.6
[M+H-H2O]+ 430.23823 203.1
[M+HCOO]- 492.23917 218.0
[M+CH3COO]- 506.25482 216.1
[M+Na-2H]- 468.21564 200.7
[M]+ 447.24042 208.7
[M]- 447.24152 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.