CID 16727992

Schembl7991534

Structural Information

Molecular Formula
C33H46N4O6S
SMILES
CCOCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NCC3=CC=CC=C3C)(C)C)O
InChI
InChI=1S/C33H46N4O6S/c1-7-43-19-26(38)36-27(21(2)3)30(40)35-25(17-23-14-9-8-10-15-23)28(39)32(42)37-20-44-33(5,6)29(37)31(41)34-18-24-16-12-11-13-22(24)4/h8-16,21,25,27-29,39H,7,17-20H2,1-6H3,(H,34,41)(H,35,40)(H,36,38)/t25-,27-,28-,29+/m0/s1
InChIKey
HODARACDIQGGJW-RDPOUHODSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-[(2-ethoxyacetyl)amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

626.3138 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.32108 249.3
[M+Na]+ 649.30302 244.3
[M-H]- 625.30652 253.5
[M+NH4]+ 644.34762 250.6
[M+K]+ 665.27696 243.5
[M+H-H2O]+ 609.31106 240.8
[M+HCOO]- 671.31200 255.5
[M+CH3COO]- 685.32765 270.3
[M+Na-2H]- 647.28847 240.0
[M]+ 626.31325 251.7
[M]- 626.31435 251.7
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

patents stripe