CID 482914

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

Structural Information

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

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.22136 211.5
[M+Na]+ 486.20330 209.5
[M-H]- 462.20680 213.7
[M+NH4]+ 481.24790 218.4
[M+K]+ 502.17724 208.3
[M+H-H2O]+ 446.21134 204.1
[M+HCOO]- 508.21228 218.1
[M+CH3COO]- 522.22793 235.6
[M+Na-2H]- 484.18875 203.9
[M]+ 463.21353 211.2
[M]- 463.21463 211.2
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.