CID 492492

3a,4,6,6a-tetrahydrofuro[3,4-d]isoxazol-3-yl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C24H31NO5
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=NOC6C5COC6
InChI
InChI=1S/C24H31NO5/c1-12(2)18-6-14-7-22(11-26)17-5-4-13(3)15(17)8-23(14,24(18,22)21(27)28)20-16-9-29-10-19(16)30-25-20/h6,11-17,19H,4-5,7-10H2,1-3H3,(H,27,28)/t13-,14+,15-,16?,17-,19?,22+,23-,24+/m1/s1
InChIKey
PCBVTALXLPKJJP-YTSASEBYSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-(3a,4,6,6a-tetrahydrofuro[3,4-d][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

413.2202 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.22748 197.1
[M+Na]+ 436.20942 203.3
[M-H]- 412.21292 205.1
[M+NH4]+ 431.25402 220.8
[M+K]+ 452.18336 200.5
[M+H-H2O]+ 396.21746 197.0
[M+HCOO]- 458.21840 205.7
[M+CH3COO]- 472.23405 206.3
[M+Na-2H]- 434.19487 190.5
[M]+ 413.21965 199.6
[M]- 413.22075 199.6
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.