CID 5278233

(3s,4s)-4-amino-1-(diisobutylcarbamoyl)pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C14H27N3O3
SMILES
CC(C)CN(CC(C)C)C(=O)N1C[C@@H]([C@@H](C1)N)C(=O)O
InChI
InChI=1S/C14H27N3O3/c1-9(2)5-16(6-10(3)4)14(20)17-7-11(13(18)19)12(15)8-17/h9-12H,5-8,15H2,1-4H3,(H,18,19)/t11-,12+/m0/s1
InChIKey
ZXHDBMOPBRVGCW-NWDGAFQWSA-N
Compound name
(3S,4S)-4-amino-1-[bis(2-methylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.20523 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.21251 172.3
[M+Na]+ 308.19445 174.7
[M-H]- 284.19795 173.4
[M+NH4]+ 303.23905 187.5
[M+K]+ 324.16839 174.9
[M+H-H2O]+ 268.20249 165.2
[M+HCOO]- 330.20343 189.2
[M+CH3COO]- 344.21908 209.2
[M+Na-2H]- 306.17990 166.1
[M]+ 285.20468 170.1
[M]- 285.20578 170.1
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.