CID 10373153

146063-30-1

Structural Information

Molecular Formula
C43H53N4O9P
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)P(=O)(C(C(CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C43H53N4O9P/c1-29(2)37(46-42(51)55-27-33-21-13-7-14-22-33)39(48)44-35(25-31-17-9-5-10-18-31)41(50)57(53,54)36(26-32-19-11-6-12-20-32)45-40(49)38(30(3)4)47-43(52)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-38,41,50H,25-28H2,1-4H3,(H,44,48)(H,45,49)(H,46,51)(H,47,52)(H,53,54)/t35?,36-,37+,38+,41?/m1/s1
InChIKey
GETYISFOACURQQ-DYRNYZJNSA-N
Compound name
[1-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropyl]-[(1R)-1-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-2-phenylethyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.35504 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.36232 267.2
[M+Na]+ 823.34426 272.8
[M-H]- 799.34776 274.5
[M+NH4]+ 818.38886 272.2
[M+K]+ 839.31820 261.9
[M+H-H2O]+ 783.35230 243.3
[M+HCOO]- 845.35324 273.1
[M+CH3COO]- 859.36889 300.4
[M+Na-2H]- 821.32971 298.0
[M]+ 800.35449 309.1
[M]- 800.35559 309.1
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.