CID 492502

(1s,8s,12s,2r,5r,6r,9r)-8-[5-(2,2-dimethylpropyl)(4,5-dihydroisoxazol-3-yl)]-1-formyl-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-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)CC(C)(C)C
InChI
InChI=1S/C27H39NO4/c1-15(2)21-9-17-11-25(14-29)20-8-7-16(3)19(20)13-26(17,27(21,25)23(30)31)22-10-18(32-28-22)12-24(4,5)6/h9,14-20H,7-8,10-13H2,1-6H3,(H,30,31)/t16-,17+,18?,19-,20-,25+,26-,27+/m1/s1
InChIKey
RQGVBAXAGFGLBI-YHVIIQPISA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-[5-(2,2-dimethylpropyl)-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

441.2879 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.29518 209.7
[M+Na]+ 464.27712 215.1
[M-H]- 440.28062 215.7
[M+NH4]+ 459.32172 231.9
[M+K]+ 480.25106 211.3
[M+H-H2O]+ 424.28516 208.4
[M+HCOO]- 486.28610 217.4
[M+CH3COO]- 500.30175 231.4
[M+Na-2H]- 462.26257 204.6
[M]+ 441.28735 212.4
[M]- 441.28845 212.4
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.