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]+ 324.137646 174.2
[M+Na]+ 346.119588 177.8
[M-H]- 322.123094 175.8
[M+NH4]+ 341.164193 188.6
[M+K]+ 362.093528 173.8
[M+H-H2O]+ 306.127630 167.9
[M+HCOO]- 368.128571 185.9
[M+CH3COO]- 382.144221 205.3
[M+Na-2H]- 344.105036 171.4
[M]+ 323.12982142 170.6
[M]- 323.13091858 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.