CID 124040

141396-10-3

Structural Information

Molecular Formula
C42H51N4O8P
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)P(=O)([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C42H51N4O8P/c1-29(2)37(45-41(49)53-27-33-21-13-7-14-22-33)39(47)43-35(25-31-17-9-5-10-18-31)55(51,52)36(26-32-19-11-6-12-20-32)44-40(48)38(30(3)4)46-42(50)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-38H,25-28H2,1-4H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)/t35-,36-,37+,38+/m1/s1
InChIKey
NKLAQVJZOVABOV-RNATXAOGSA-N
Compound name
bis[(1R)-1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylethyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.3444 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.35168 273.0
[M+Na]+ 793.33362 260.9
[M-H]- 769.33712 278.4
[M+NH4]+ 788.37822 263.5
[M+K]+ 809.30756 264.5
[M+H-H2O]+ 753.34166 257.9
[M+HCOO]- 815.34260 287.9
[M+CH3COO]- 829.35825 296.8
[M+Na-2H]- 791.31907 293.8
[M]+ 770.34385 272.0
[M]- 770.34495 272.0
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.