CID 473265

Sb204144-methyl phosphinate derivative

Structural Information

Molecular Formula
C43H53N4O7P
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)P(=O)(C)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C43H53N4O7P/c1-30(2)38(46-42(50)53-28-34-22-14-8-15-23-34)40(48)44-36(26-32-18-10-6-11-19-32)55(5,52)37(27-33-20-12-7-13-21-33)45-41(49)39(31(3)4)47-43(51)54-29-35-24-16-9-17-25-35/h6-25,30-31,36-39H,26-29H2,1-5H3,(H,44,48)(H,45,49)(H,46,50)(H,47,51)/t36-,37-,38+,39+/m1/s1
InChIKey
AATCEIWFVKJPRY-AJWAGCPHSA-N
Compound name
benzyl N-[(2S)-3-methyl-1-[[(1R)-1-[methyl-[(1R)-1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylethyl]phosphoryl]-2-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.3652 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.37248 277.1
[M+Na]+ 791.35442 265.4
[M-H]- 767.35792 283.5
[M+NH4]+ 786.39902 268.3
[M+K]+ 807.32836 268.1
[M+H-H2O]+ 751.36246 261.6
[M+HCOO]- 813.36340 292.9
[M+CH3COO]- 827.37905 299.0
[M+Na-2H]- 789.33987 267.5
[M]+ 768.36465 276.8
[M]- 768.36575 276.8
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.