CID 492500

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

Structural Information

Molecular Formula
C26H37NO5
SMILES
CCCCOC1CC(=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/C26H37NO5/c1-5-6-9-31-22-11-21(27-32-22)25-13-18-16(4)7-8-19(18)24(14-28)12-17(25)10-20(15(2)3)26(24,25)23(29)30/h10,14-19,22H,5-9,11-13H2,1-4H3,(H,29,30)/t16-,17+,18-,19-,22?,24+,25-,26+/m1/s1
InChIKey
UXMTYWXLQZWVAM-DMKDAHHQSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-(5-butoxy-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

443.26718 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.27446 207.7
[M+Na]+ 466.25640 212.8
[M-H]- 442.25990 213.5
[M+NH4]+ 461.30100 229.4
[M+K]+ 482.23034 209.1
[M+H-H2O]+ 426.26444 205.3
[M+HCOO]- 488.26538 217.3
[M+CH3COO]- 502.28103 230.8
[M+Na-2H]- 464.24185 201.7
[M]+ 443.26663 211.8
[M]- 443.26773 211.8
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.