CID 492504

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

Structural Information

Molecular Formula
C28H39NO4
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)C6CCCCC6
InChI
InChI=1S/C28H39NO4/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/h11,15-21,23H,4-10,12-14H2,1-3H3,(H,31,32)/t17-,19+,20-,21-,23?,26+,27-,28+/m1/s1
InChIKey
CTSDOCKEHAAILK-QQBWXWQMSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-(5-cyclohexyl-4,5-dihydro-1,2-oxazol-3-yl)-9-formyl-5-methyl-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

453.2879 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.29518 211.2
[M+Na]+ 476.27712 214.3
[M-H]- 452.28062 219.2
[M+NH4]+ 471.32172 231.8
[M+K]+ 492.25106 209.6
[M+H-H2O]+ 436.28516 207.0
[M+HCOO]- 498.28610 217.2
[M+CH3COO]- 512.30175 218.0
[M+Na-2H]- 474.26257 201.7
[M]+ 453.28735 208.0
[M]- 453.28845 208.0
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.