CID 492507

Formyl-isopropyl-methyl-(5-phenylisoxazol-3-yl)[?]carboxylic acid

Structural Information

Molecular Formula
C28H31NO4
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/C28H31NO4/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/h4-8,11-12,15-17,19-21H,9-10,13-14H2,1-3H3,(H,31,32)/t17-,19+,20-,21-,26+,27-,28+/m1/s1
InChIKey
BNXGXIUQUPEBMW-NOBOZHPNSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-(5-phenyl-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

445.2253 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.23258 206.4
[M+Na]+ 468.21452 213.4
[M-H]- 444.21802 216.7
[M+NH4]+ 463.25912 227.8
[M+K]+ 484.18846 208.5
[M+H-H2O]+ 428.22256 201.9
[M+HCOO]- 490.22350 218.4
[M+CH3COO]- 504.23915 215.5
[M+Na-2H]- 466.19997 200.5
[M]+ 445.22475 209.0
[M]- 445.22585 209.0
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.