CID 482946

165315-16-2

Structural Information

Molecular Formula
C35H44N6O6S
SMILES
CC1=NC(=CO1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C35H44N6O6S/c1-23(2)32(40-34(44)41(4)19-28-20-46-24(3)37-28)33(43)38-27(15-25-11-7-5-8-12-25)17-31(42)30(16-26-13-9-6-10-14-26)39-35(45)47-21-29-18-36-22-48-29/h5-14,18,20,22-23,27,30-32,42H,15-17,19,21H2,1-4H3,(H,38,43)(H,39,45)(H,40,44)/t27-,30-,31-,32-/m0/s1
InChIKey
ODXSRGJWXLKFMM-QJANCWQKSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-methyl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

676.3043 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.31158 258.9
[M+Na]+ 699.29352 253.2
[M-H]- 675.29702 269.1
[M+NH4]+ 694.33812 255.4
[M+K]+ 715.26746 254.6
[M+H-H2O]+ 659.30156 248.2
[M+HCOO]- 721.30250 270.5
[M+CH3COO]- 735.31815 278.5
[M+Na-2H]- 697.27897 252.4
[M]+ 676.30375 265.2
[M]- 676.30485 265.2
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.