CID 505950

Carboxamide deriv. 4i

Structural Information

Molecular Formula
C17H29N3O5
SMILES
CCCCN(CCCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C17H29N3O5/c1-4-6-8-20(9-7-5-2)16(22)15-14(19-11(3)21)12(18)10-13(25-15)17(23)24/h10,12,14-15H,4-9,18H2,1-3H3,(H,19,21)(H,23,24)/t12-,14+,15+/m0/s1
InChIKey
RFONMZKOXSGBKR-NWANDNLSSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

355.21072 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.21800 189.5
[M+Na]+ 378.19994 191.2
[M-H]- 354.20344 192.1
[M+NH4]+ 373.24454 199.7
[M+K]+ 394.17388 191.8
[M+H-H2O]+ 338.20798 181.3
[M+HCOO]- 400.20892 207.5
[M+CH3COO]- 414.22457 225.4
[M+Na-2H]- 376.18539 185.6
[M]+ 355.21017 190.3
[M]- 355.21127 190.3
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

patents stripe