CID 492496

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

Structural Information

Molecular Formula
C27H38N2O5
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)CN6CCOCC6
InChI
InChI=1S/C27H38N2O5/c1-16(2)22-10-18-12-25(15-30)21-5-4-17(3)20(21)13-26(18,27(22,25)24(31)32)23-11-19(34-28-23)14-29-6-8-33-9-7-29/h10,15-21H,4-9,11-14H2,1-3H3,(H,31,32)/t17-,18+,19?,20-,21-,25+,26-,27+/m1/s1
InChIKey
SKPMFGPCOHXAOY-OTJCAJAYSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[5-(morpholin-4-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]-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

470.27808 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.28536 209.7
[M+Na]+ 493.26730 213.0
[M-H]- 469.27080 217.2
[M+NH4]+ 488.31190 227.0
[M+K]+ 509.24124 210.5
[M+H-H2O]+ 453.27534 205.5
[M+HCOO]- 515.27628 214.1
[M+CH3COO]- 529.29193 216.3
[M+Na-2H]- 491.25275 201.2
[M]+ 470.27753 208.8
[M]- 470.27863 208.8
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.