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
2
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]+ 440.148606 199.1
[M+Na]+ 462.130548 198.7
[M-H]- 438.134054 198.5
[M+NH4]+ 457.175153 207.0
[M+K]+ 478.104488 197.2
[M+H-H2O]+ 422.138590 192.9
[M+HCOO]- 484.139531 206.0
[M+CH3COO]- 498.155181 225.2
[M+Na-2H]- 460.115996 192.9
[M]+ 439.14078142 197.6
[M]- 439.14187858 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.