CID 492506

Formyl-[5-(hydroxymethyl)isoxazol-3-yl]-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C23H29NO5
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)CO
InChI
InChI=1S/C23H29NO5/c1-12(2)18-6-14-8-21(11-26)17-5-4-13(3)16(17)9-22(14,23(18,21)20(27)28)19-7-15(10-25)29-24-19/h6-7,11-14,16-17,25H,4-5,8-10H2,1-3H3,(H,27,28)/t13-,14+,16-,17-,21+,22-,23+/m1/s1
InChIKey
KEFORPPEFDMXIE-IBCWHEAJSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-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

399.20456 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21184 194.3
[M+Na]+ 422.19378 201.5
[M-H]- 398.19728 200.1
[M+NH4]+ 417.23838 217.3
[M+K]+ 438.16772 197.5
[M+H-H2O]+ 382.20182 192.6
[M+HCOO]- 444.20276 205.1
[M+CH3COO]- 458.21841 203.8
[M+Na-2H]- 420.17923 190.4
[M]+ 399.20401 197.5
[M]- 399.20511 197.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.