CID 506035

Carboxamide deriv. 4an

Structural Information

Molecular Formula
C21H29N3O6
SMILES
CCCN(CCC1=CC=CC=C1OC)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C
InChI
InChI=1S/C21H29N3O6/c1-4-10-24(11-9-14-7-5-6-8-16(14)29-3)20(26)19-18(23-13(2)25)15(22)12-17(30-19)21(27)28/h5-8,12,15,18-19H,4,9-11,22H2,1-3H3,(H,23,25)(H,27,28)/t15-,18+,19+/m0/s1
InChIKey
XISPDBALALKGMY-KFKAGJAMSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-amino-2-[2-(2-methoxyphenyl)ethyl-propylcarbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.20563 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.21291 203.3
[M+Na]+ 442.19485 204.9
[M-H]- 418.19835 209.2
[M+NH4]+ 437.23945 210.4
[M+K]+ 458.16879 205.3
[M+H-H2O]+ 402.20289 193.6
[M+HCOO]- 464.20383 221.5
[M+CH3COO]- 478.21948 237.0
[M+Na-2H]- 440.18030 199.5
[M]+ 419.20508 204.8
[M]- 419.20618 204.8
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.