CID 70679304

124774-48-7

Structural Information

Molecular Formula
C15H21N3O3S
SMILES
CC1([C@@H](N[C@H](S1)CNC(=O)[C@@H](C2=CC=CC=C2)N)C(=O)O)C
InChI
InChI=1S/C15H21N3O3S/c1-15(2)12(14(20)21)18-10(22-15)8-17-13(19)11(16)9-6-4-3-5-7-9/h3-7,10-12,18H,8,16H2,1-2H3,(H,17,19)(H,20,21)/t10-,11-,12+/m1/s1
InChIKey
PIIGZYMBHCDKIJ-UTUOFQBUSA-N
Compound name
(2R,4S)-2-[[[(2R)-2-amino-2-phenylacetyl]amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.13037 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13765 174.2
[M+Na]+ 346.11959 177.8
[M-H]- 322.12309 175.8
[M+NH4]+ 341.16419 188.6
[M+K]+ 362.09353 173.8
[M+H-H2O]+ 306.12763 167.9
[M+HCOO]- 368.12857 185.9
[M+CH3COO]- 382.14422 205.3
[M+Na-2H]- 344.10504 171.4
[M]+ 323.12982 170.6
[M]- 323.13092 170.6
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.