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]+ 446.232576 206.4
[M+Na]+ 468.214518 213.4
[M-H]- 444.218024 216.7
[M+NH4]+ 463.259123 227.8
[M+K]+ 484.188458 208.5
[M+H-H2O]+ 428.222560 201.9
[M+HCOO]- 490.223501 218.4
[M+CH3COO]- 504.239151 215.5
[M+Na-2H]- 466.199966 200.5
[M]+ 445.22475142 209.0
[M]- 445.22584858 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.