CID 3013203

(4r)-n-[(4-carbamoylphenyl)methyl]-3-[(2s,3s)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C34H40N4O6S
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC4=CC=C(C=C4)C(=O)N)(C)C)O
InChI
InChI=1S/C34H40N4O6S/c1-21-9-8-10-22(2)29(21)44-19-27(39)37-26(17-23-11-6-5-7-12-23)28(40)33(43)38-20-45-34(3,4)30(38)32(42)36-18-24-13-15-25(16-14-24)31(35)41/h5-16,26,28,30,40H,17-20H2,1-4H3,(H2,35,41)(H,36,42)(H,37,39)/t26-,28-,30+/m0/s1
InChIKey
MHUDEGVDJFJKOQ-BTIIJPOSSA-N
Compound name
(4R)-N-[(4-carbamoylphenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.26685 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.27413 248.7
[M+Na]+ 655.25607 246.4
[M-H]- 631.25957 256.4
[M+NH4]+ 650.30067 249.4
[M+K]+ 671.23001 244.0
[M+H-H2O]+ 615.26411 239.1
[M+HCOO]- 677.26505 257.1
[M+CH3COO]- 691.28070 270.9
[M+Na-2H]- 653.24152 241.0
[M]+ 632.26630 249.9
[M]- 632.26740 249.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.