CID 482915

N-(2-oxopentanoyl)-apns-thz-nh-tert-butyl

Structural Information

Molecular Formula
C24H35N3O5S
SMILES
CCC(C)C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(C)(C)C)O
InChI
InChI=1S/C24H35N3O5S/c1-6-15(2)19(28)22(31)25-17(12-16-10-8-7-9-11-16)20(29)23(32)27-14-33-13-18(27)21(30)26-24(3,4)5/h7-11,15,17-18,20,29H,6,12-14H2,1-5H3,(H,25,31)(H,26,30)/t15?,17-,18-,20-/m0/s1
InChIKey
FTKRATKWLGISFM-VMWYXVBHSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-methyl-2-oxopentanoyl)amino]-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.22974 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.23702 215.7
[M+Na]+ 500.21896 213.2
[M-H]- 476.22246 217.7
[M+NH4]+ 495.26356 222.0
[M+K]+ 516.19290 211.9
[M+H-H2O]+ 460.22700 208.1
[M+HCOO]- 522.22794 222.0
[M+CH3COO]- 536.24359 238.5
[M+Na-2H]- 498.20441 207.7
[M]+ 477.22919 215.7
[M]- 477.23029 215.7
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.