CID 467955

198903-95-6

Structural Information

Molecular Formula
C33H44N6O7S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CN=CS3)NC(=O)[C@H](CSC)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C33H44N6O7S2/c1-21(2)29(37-33(44)46-4)31(42)35-25(15-22-9-7-6-8-10-22)27(40)18-39(38-30(41)26(19-47-5)36-32(43)45-3)17-23-11-13-24(14-12-23)28-16-34-20-48-28/h6-14,16,20-21,25-27,29,40H,15,17-19H2,1-5H3,(H,35,42)(H,36,43)(H,37,44)(H,38,41)/t25-,26-,27-,29-/m0/s1
InChIKey
APTIZNCZOZNDMV-QFVIIZQESA-N
Compound name
methyl N-[(2R)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[[4-(1,3-thiazol-5-yl)phenyl]methyl]hydrazinyl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

700.2713 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.27858 258.4
[M+Na]+ 723.26052 249.7
[M-H]- 699.26402 262.8
[M+NH4]+ 718.30512 254.3
[M+K]+ 739.23446 250.2
[M+H-H2O]+ 683.26856 247.9
[M+HCOO]- 745.26950 263.5
[M+CH3COO]- 759.28515 284.1
[M+Na-2H]- 721.24597 253.7
[M]+ 700.27075 263.1
[M]- 700.27185 263.1
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.