CID 506033

Carboxamide deriv. 4al

Structural Information

Molecular Formula
C23H33N3O5
SMILES
CCCN(CCC1=CC=C(C=C1)C(C)C)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C23H33N3O5/c1-5-11-26(12-10-16-6-8-17(9-7-16)14(2)3)22(28)21-20(25-15(4)27)18(24)13-19(31-21)23(29)30/h6-9,13-14,18,20-21H,5,10-12,24H2,1-4H3,(H,25,27)(H,29,30)/t18-,20+,21+/m0/s1
InChIKey
XSLMSJXDVXJCAZ-CEWLAPEOSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-[2-(4-propan-2-ylphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.24203 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.24931 210.2
[M+Na]+ 454.23125 211.0
[M-H]- 430.23475 215.9
[M+NH4]+ 449.27585 216.9
[M+K]+ 470.20519 210.9
[M+H-H2O]+ 414.23929 200.7
[M+HCOO]- 476.24023 226.6
[M+CH3COO]- 490.25588 241.5
[M+Na-2H]- 452.21670 204.1
[M]+ 431.24148 210.5
[M]- 431.24258 210.5
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.