CID 492491

[(e)-(3,5-dimethylisoxazol-4-yl)methoxyiminomethyl]-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C26H34N2O5
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)C=NOCC5=C(ON=C5C)C
InChI
InChI=1S/C26H34N2O5/c1-14(2)22-8-18-9-25(13-29)21-7-6-15(3)19(21)10-24(18,26(22,25)23(30)31)12-27-32-11-20-16(4)28-33-17(20)5/h8,12-15,18-19,21H,6-7,9-11H2,1-5H3,(H,30,31)/t15-,18+,19-,21-,24+,25+,26-/m1/s1
InChIKey
NNNHODMAPCGFCH-DKTOAGKQSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxyiminomethyl]-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

454.24677 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.25405 205.5
[M+Na]+ 477.23599 212.1
[M-H]- 453.23949 213.3
[M+NH4]+ 472.28059 227.4
[M+K]+ 493.20993 208.8
[M+H-H2O]+ 437.24403 203.1
[M+HCOO]- 499.24497 219.2
[M+CH3COO]- 513.26062 237.6
[M+Na-2H]- 475.22144 201.5
[M]+ 454.24622 211.8
[M]- 454.24732 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.