CID 3074208

2-phenyl-3-benzylaminoacetyl-4-methoxycarbonyl-5,5-dimethylthiazolidine hydrochloride

Structural Information

Molecular Formula
C22H26N2O3S
SMILES
CC1(C(N(C(S1)C2=CC=CC=C2)C(=O)CNCC3=CC=CC=C3)C(=O)OC)C
InChI
InChI=1S/C22H26N2O3S/c1-22(2)19(21(26)27-3)24(20(28-22)17-12-8-5-9-13-17)18(25)15-23-14-16-10-6-4-7-11-16/h4-13,19-20,23H,14-15H2,1-3H3
InChIKey
RONZPIVXPXDNLA-UHFFFAOYSA-N
Compound name
methyl 3-[2-(benzylamino)acetyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1664 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.17368 195.9
[M+Na]+ 421.15562 201.0
[M-H]- 397.15912 204.0
[M+NH4]+ 416.20022 209.4
[M+K]+ 437.12956 196.5
[M+H-H2O]+ 381.16366 187.5
[M+HCOO]- 443.16460 210.7
[M+CH3COO]- 457.18025 221.3
[M+Na-2H]- 419.14107 193.4
[M]+ 398.16585 198.5
[M]- 398.16695 198.5
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.