CID 475589

162739-38-0

Structural Information

Molecular Formula
C25H32N4O6S
SMILES
CC(C)(C)OC(=O)NN(CC1=COC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CS3)O
InChI
InChI=1S/C25H32N4O6S/c1-25(2,3)35-24(32)28-29(13-19-9-10-33-15-19)14-22(30)21(11-18-7-5-4-6-8-18)27-23(31)34-16-20-12-26-17-36-20/h4-10,12,15,17,21-22,30H,11,13-14,16H2,1-3H3,(H,27,31)(H,28,32)/t21-,22-/m0/s1
InChIKey
VZWZTMCMFHNKEJ-VXKWHMMOSA-N
Compound name
tert-butyl N-[furan-3-ylmethyl-[(2S,3S)-2-hydroxy-4-phenyl-3-(1,3-thiazol-5-ylmethoxycarbonylamino)butyl]amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.2043 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.21158 224.0
[M+Na]+ 539.19352 223.5
[M-H]- 515.19702 233.0
[M+NH4]+ 534.23812 229.4
[M+K]+ 555.16746 224.2
[M+H-H2O]+ 499.20156 214.8
[M+HCOO]- 561.20250 240.0
[M+CH3COO]- 575.21815 243.6
[M+Na-2H]- 537.17897 222.8
[M]+ 516.20375 231.6
[M]- 516.20485 231.6
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.