CID 492498

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

Structural Information

Molecular Formula
C25H33NO6
SMILES
CCOC(=O)C1CC(=NO1)[C@]23C[C@@H]4[C@@H](CC[C@H]4[C@@]5([C@]2(C(=C[C@H]3C5)C(C)C)C(=O)O)C=O)C
InChI
InChI=1S/C25H33NO6/c1-5-31-21(28)19-9-20(26-32-19)24-11-16-14(4)6-7-17(16)23(12-27)10-15(24)8-18(13(2)3)25(23,24)22(29)30/h8,12-17,19H,5-7,9-11H2,1-4H3,(H,29,30)/t14-,15+,16-,17-,19?,23+,24-,25+/m1/s1
InChIKey
VQFCMINDFWLHQL-OFASRDEMSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-(5-ethoxycarbonyl-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

443.23077 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.23805 205.0
[M+Na]+ 466.21999 210.3
[M-H]- 442.22349 211.1
[M+NH4]+ 461.26459 226.5
[M+K]+ 482.19393 207.7
[M+H-H2O]+ 426.22803 203.6
[M+HCOO]- 488.22897 214.3
[M+CH3COO]- 502.24462 229.9
[M+Na-2H]- 464.20544 199.2
[M]+ 443.23022 209.1
[M]- 443.23132 209.1
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.