CID 5278236

Chembl511178

Structural Information

Molecular Formula
C14H27N3O4
SMILES
CC(C)N(CCCCCO)C(=O)N1C[C@@H]([C@@H](C1)N)C(=O)O
InChI
InChI=1S/C14H27N3O4/c1-10(2)17(6-4-3-5-7-18)14(21)16-8-11(13(19)20)12(15)9-16/h10-12,18H,3-9,15H2,1-2H3,(H,19,20)/t11-,12+/m0/s1
InChIKey
SDBSHOSAZVYBRD-NWDGAFQWSA-N
Compound name
(3S,4S)-4-amino-1-[5-hydroxypentyl(propan-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

301.20016 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.20744 174.7
[M+Na]+ 324.18938 176.7
[M-H]- 300.19288 174.2
[M+NH4]+ 319.23398 188.5
[M+K]+ 340.16332 176.2
[M+H-H2O]+ 284.19742 167.4
[M+HCOO]- 346.19836 191.3
[M+CH3COO]- 360.21401 208.1
[M+Na-2H]- 322.17483 169.4
[M]+ 301.19961 172.7
[M]- 301.20071 172.7
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.