CID 482958

165315-29-7

Structural Information

Molecular Formula
C35H44N6O6S
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O)NC(=O)N(C)CC4=COC(=N4)C(C)C
InChI
InChI=1S/C35H44N6O6S/c1-23(2)33-39-28(20-46-33)19-41(4)34(44)37-24(3)32(43)38-27(15-25-11-7-5-8-12-25)17-31(42)30(16-26-13-9-6-10-14-26)40-35(45)47-21-29-18-36-22-48-29/h5-14,18,20,22-24,27,30-31,42H,15-17,19,21H2,1-4H3,(H,37,44)(H,38,43)(H,40,45)/t24-,27-,30-,31-/m0/s1
InChIKey
QSZJUKVVXSQWND-WQMHXLODSA-N
Compound name
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[methyl-[(2-propan-2-yl-1,3-oxazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

676.3043 Da
Monoisotopic Mass

4.5
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

literature stripe

Patent stripe

patents stripe