CID 508318

Schembl5688917

Structural Information

Molecular Formula
C27H34N4O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CN=C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H34N4O6S/c1-20(2)16-31(38(34,35)24-11-9-23(36-3)10-12-24)17-26(32)25(13-21-7-5-4-6-8-21)30-27(33)37-18-22-14-28-19-29-15-22/h4-12,14-15,19-20,25-26,32H,13,16-18H2,1-3H3,(H,30,33)/t25-,26+/m0/s1
InChIKey
PWJFCIPXBJRZHE-IZZNHLLZSA-N
Compound name
pyrimidin-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

542.2199 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22718 225.4
[M+Na]+ 565.20912 224.6
[M-H]- 541.21262 230.6
[M+NH4]+ 560.25372 225.6
[M+K]+ 581.18306 222.3
[M+H-H2O]+ 525.21716 213.5
[M+HCOO]- 587.21810 236.0
[M+CH3COO]- 601.23375 249.9
[M+Na-2H]- 563.19457 225.7
[M]+ 542.21935 230.7
[M]- 542.22045 230.7
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.