CID 464768

Benzyl n-[(1s,2s)-1-benzyl-3-[(tert-butoxycarbonylamino)-(2h-thiazol-3-ylmethyl)amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C27H36N4O5S
SMILES
CC(C)(C)OC(=O)NN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)CN3CSC=C3
InChI
InChI=1S/C27H36N4O5S/c1-27(2,3)36-26(34)29-31(19-30-14-15-37-20-30)17-24(32)23(16-21-10-6-4-7-11-21)28-25(33)35-18-22-12-8-5-9-13-22/h4-15,23-24,32H,16-20H2,1-3H3,(H,28,33)(H,29,34)/t23-,24-/m0/s1
InChIKey
JJCUNGHRHWZTAU-ZEQRLZLVSA-N
Compound name
benzyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2H-1,3-thiazol-3-ylmethyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.24066 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.24794 225.1
[M+Na]+ 551.22988 222.0
[M-H]- 527.23338 231.4
[M+NH4]+ 546.27448 229.2
[M+K]+ 567.20382 220.6
[M+H-H2O]+ 511.23792 214.8
[M+HCOO]- 573.23886 237.5
[M+CH3COO]- 587.25451 247.8
[M+Na-2H]- 549.21533 223.2
[M]+ 528.24011 227.9
[M]- 528.24121 227.9
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

No patent data available for this compound.