CID 5278252

(3r,4r,5s)-4-amino-1-(diisopropylcarbamoyl)-5-(methanesulfonamidomethyl)pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C14H28N4O5S
SMILES
CC(C)N(C(C)C)C(=O)N1C[C@H]([C@H]([C@@H]1CNS(=O)(=O)C)N)C(=O)O
InChI
InChI=1S/C14H28N4O5S/c1-8(2)18(9(3)4)14(21)17-7-10(13(19)20)12(15)11(17)6-16-24(5,22)23/h8-12,16H,6-7,15H2,1-5H3,(H,19,20)/t10-,11+,12-/m1/s1
InChIKey
VQONKJZRQCZBFW-GRYCIOLGSA-N
Compound name
(3R,4R,5S)-4-amino-1-[di(propan-2-yl)carbamoyl]-5-(methanesulfonamidomethyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.17804 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.18532 183.9
[M+Na]+ 387.16726 186.0
[M-H]- 363.17076 185.0
[M+NH4]+ 382.21186 195.8
[M+K]+ 403.14120 186.1
[M+H-H2O]+ 347.17530 177.3
[M+HCOO]- 409.17624 195.3
[M+CH3COO]- 423.19189 222.8
[M+Na-2H]- 385.15271 178.1
[M]+ 364.17749 184.5
[M]- 364.17859 184.5
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.