CID 507734

Alanine, n-[(2r,3s)-2-hydroxy-4-phenyl-3-[[(phenylmethoxy)carbonyl]amino]butyl]-2-methyl-n-[[(2-methylpropyl)amino]sulfonyl]-, methyl ester

Structural Information

Molecular Formula
C27H39N3O7S
SMILES
CC(C)CNS(=O)(=O)N(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)C(C)(C)C(=O)OC
InChI
InChI=1S/C27H39N3O7S/c1-20(2)17-28-38(34,35)30(27(3,4)25(32)36-5)18-24(31)23(16-21-12-8-6-9-13-21)29-26(33)37-19-22-14-10-7-11-15-22/h6-15,20,23-24,28,31H,16-19H2,1-5H3,(H,29,33)/t23-,24+/m0/s1
InChIKey
LBKCNNHVOMIWSP-BJKOFHAPSA-N
Compound name
methyl 2-[[(2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]-(2-methylpropylsulfamoyl)amino]-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.25085 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.25813 228.6
[M+Na]+ 572.24007 225.0
[M-H]- 548.24357 232.3
[M+NH4]+ 567.28467 231.0
[M+K]+ 588.21401 225.2
[M+H-H2O]+ 532.24811 218.7
[M+HCOO]- 594.24905 239.3
[M+CH3COO]- 608.26470 254.5
[M+Na-2H]- 570.22552 227.7
[M]+ 549.25030 234.1
[M]- 549.25140 234.1
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.