CID 6481903

Carbamic acid, [(1s,2s,4r)-2-hydroxy-5-[[(1s)-3-methyl-1-[[[2-(phosphonooxy)ethyl]amino]carbonyl]butyl]amino]-5-oxo-1,4-bis(phenylmethyl)pentyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C32H48N3O9P
SMILES
CC(C)C[C@@H](C(=O)NCCOP(=O)(O)O)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H48N3O9P/c1-22(2)18-27(30(38)33-16-17-43-45(40,41)42)34-29(37)25(19-23-12-8-6-9-13-23)21-28(36)26(20-24-14-10-7-11-15-24)35-31(39)44-32(3,4)5/h6-15,22,25-28,36H,16-21H2,1-5H3,(H,33,38)(H,34,37)(H,35,39)(H2,40,41,42)/t25-,26+,27+,28+/m1/s1
InChIKey
KTBZWUSWWUPZNT-UNFRKHOWSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(2S)-4-methyl-1-oxo-1-(2-phosphonooxyethylamino)pentan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.3128 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.32008 220.2
[M+Na]+ 672.30202 231.5
[M-H]- 648.30552 230.6
[M+NH4]+ 667.34662 229.9
[M+K]+ 688.27596 224.1
[M+H-H2O]+ 632.31006 212.4
[M+HCOO]- 694.31100 217.7
[M+CH3COO]- 708.32665 270.7
[M+Na-2H]- 670.28747 209.2
[M]+ 649.31225 213.8
[M]- 649.31335 213.8
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.