CID 492495

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

Structural Information

Molecular Formula
C24H30N2O4
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)CC#N
InChI
InChI=1S/C24H30N2O4/c1-13(2)19-8-15-10-22(12-27)18-5-4-14(3)17(18)11-23(15,24(19,22)21(28)29)20-9-16(6-7-25)30-26-20/h8,12-18H,4-6,9-11H2,1-3H3,(H,28,29)/t14-,15+,16?,17-,18-,22+,23-,24+/m1/s1
InChIKey
SZEYTHIFZKWMKT-JEEQNDRLSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-[5-(cyanomethyl)-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

410.22055 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.22783 196.2
[M+Na]+ 433.20977 207.2
[M-H]- 409.21327 201.3
[M+NH4]+ 428.25437 217.1
[M+K]+ 449.18371 195.6
[M+H-H2O]+ 393.21781 186.9
[M+HCOO]- 455.21875 204.6
[M+CH3COO]- 469.23440 204.3
[M+Na-2H]- 431.19522 191.8
[M]+ 410.22000 193.5
[M]- 410.22110 193.5
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.