CID 482916

N-(3-methyl-2-oxopentanoyl)-apns-thz-nh-tert-butyl

Structural Information

Molecular Formula
C23H33N3O5S
SMILES
CCCC(=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/C23H33N3O5S/c1-5-9-18(27)21(30)24-16(12-15-10-7-6-8-11-15)19(28)22(31)26-14-32-13-17(26)20(29)25-23(2,3)4/h6-8,10-11,16-17,19,28H,5,9,12-14H2,1-4H3,(H,24,30)(H,25,29)/t16-,17-,19-/m0/s1
InChIKey
RDDGHFGWJRYKLL-LNLFQRSKSA-N
Compound name
(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-(2-oxopentanoylamino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

463.21408 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.22136 212.4
[M+Na]+ 486.20330 210.6
[M-H]- 462.20680 214.5
[M+NH4]+ 481.24790 219.3
[M+K]+ 502.17724 208.8
[M+H-H2O]+ 446.21134 204.6
[M+HCOO]- 508.21228 220.0
[M+CH3COO]- 522.22793 234.7
[M+Na-2H]- 484.18875 205.6
[M]+ 463.21353 212.6
[M]- 463.21463 212.6
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.