CID 492497

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

Structural Information

Molecular Formula
C23H31NO5
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/C23H31NO5/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/h6,11-17,25H,4-5,7-10H2,1-3H3,(H,27,28)/t13-,14+,15?,16-,17-,21+,22-,23+/m1/s1
InChIKey
ITLPACYFBPSSBN-ZPHHWDEDSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-2-[5-(hydroxymethyl)-4,5-dihydro-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

401.2202 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.22748 195.6
[M+Na]+ 424.20942 201.8
[M-H]- 400.21292 200.8
[M+NH4]+ 419.25402 218.5
[M+K]+ 440.18336 197.9
[M+H-H2O]+ 384.21746 194.0
[M+HCOO]- 446.21840 204.9
[M+CH3COO]- 460.23405 204.5
[M+Na-2H]- 422.19487 190.8
[M]+ 401.21965 197.4
[M]- 401.22075 197.4
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.