CID 505947

Carboxamide deriv. 4r

Structural Information

Molecular Formula
C21H37N3O5
SMILES
CCCCCCCCCN(CCC)C(=O)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C21H37N3O5/c1-4-6-7-8-9-10-11-13-24(12-5-2)20(26)19-18(23-15(3)25)16(22)14-17(29-19)21(27)28/h14,16,18-19H,4-13,22H2,1-3H3,(H,23,25)(H,27,28)/t16-,18+,19+/m0/s1
InChIKey
BJULSUJSTYFIBV-QXAKKESOSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-[nonyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

411.27332 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.28060 207.3
[M+Na]+ 434.26254 207.3
[M-H]- 410.26604 209.1
[M+NH4]+ 429.30714 215.2
[M+K]+ 450.23648 207.0
[M+H-H2O]+ 394.27058 198.4
[M+HCOO]- 456.27152 224.0
[M+CH3COO]- 470.28717 237.2
[M+Na-2H]- 432.24799 201.4
[M]+ 411.27277 209.5
[M]- 411.27387 209.5
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.