CID 482959

165315-30-0

Structural Information

Molecular Formula
C35H44N6O7
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=CC=NO3)O)NC(=O)N(C)CC4=COC(=N4)C(C)C
InChI
InChI=1S/C35H44N6O7/c1-23(2)33-39-28(21-46-33)20-41(4)34(44)37-24(3)32(43)38-27(17-25-11-7-5-8-12-25)19-31(42)30(18-26-13-9-6-10-14-26)40-35(45)47-22-29-15-16-36-48-29/h5-16,21,23-24,27,30-31,42H,17-20,22H2,1-4H3,(H,37,44)(H,38,43)(H,40,45)/t24-,27-,30-,31-/m0/s1
InChIKey
VCKHPHWDYKCQKY-WQMHXLODSA-N
Compound name
1,2-oxazol-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

38
Patents

660.32715 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.33443 257.8
[M+Na]+ 683.31637 251.7
[M-H]- 659.31987 268.8
[M+NH4]+ 678.36097 252.7
[M+K]+ 699.29031 255.3
[M+H-H2O]+ 643.32441 246.0
[M+HCOO]- 705.32535 273.1
[M+CH3COO]- 719.34100 278.6
[M+Na-2H]- 681.30182 251.3
[M]+ 660.32660 263.4
[M]- 660.32770 263.4
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