CID 5276348

(2s,3s,4s)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-n-(1-methylbutyl)pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C19H29N3O4
SMILES
CCCC(C)NC(=O)[C@@H]1[C@@H]([C@H](CN1C(=O)C2=CC(=CC=C2)N(C)C)O)O
InChI
InChI=1S/C19H29N3O4/c1-5-7-12(2)20-18(25)16-17(24)15(23)11-22(16)19(26)13-8-6-9-14(10-13)21(3)4/h6,8-10,12,15-17,23-24H,5,7,11H2,1-4H3,(H,20,25)/t12?,15-,16-,17+/m0/s1
InChIKey
NCJCWBKDHIOHDT-DOVKQSIHSA-N
Compound name
(2S,3S,4S)-1-[3-(dimethylamino)benzoyl]-3,4-dihydroxy-N-pentan-2-ylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.21582 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.22310 188.9
[M+Na]+ 386.20504 191.6
[M-H]- 362.20854 192.7
[M+NH4]+ 381.24964 200.6
[M+K]+ 402.17898 190.0
[M+H-H2O]+ 346.21308 180.9
[M+HCOO]- 408.21402 205.9
[M+CH3COO]- 422.22967 222.0
[M+Na-2H]- 384.19049 183.4
[M]+ 363.21527 188.2
[M]- 363.21637 188.2
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.