CID 49867493

Ns00072287

Structural Information

Molecular Formula
C19H25N3O7S
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC[C@@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C
InChI
InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/t11-,13-,14-,15+/m0/s1
InChIKey
USNINKBPBVKHHZ-CYUUQNCZSA-N
Compound name
(2R,4S)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.14133 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14861 199.1
[M+Na]+ 462.13055 198.7
[M-H]- 438.13405 198.5
[M+NH4]+ 457.17515 207.0
[M+K]+ 478.10449 197.2
[M+H-H2O]+ 422.13859 192.9
[M+HCOO]- 484.13953 206.0
[M+CH3COO]- 498.15518 225.2
[M+Na-2H]- 460.11600 192.9
[M]+ 439.14078 197.6
[M]- 439.14188 197.6
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.