CID 3003506

(2s)-2-acetamido-n-[(z,1s)-1-benzyl-3-cyano-3-diethoxyphosphoryl-2-hydroxy-allyl]-4-methyl-pentanamide

Structural Information

Molecular Formula
C23H34N3O6P
SMILES
CCOP(=O)(/C(=C(/[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)C)\O)/C#N)OCC
InChI
InChI=1S/C23H34N3O6P/c1-6-31-33(30,32-7-2)21(15-24)22(28)19(14-18-11-9-8-10-12-18)26-23(29)20(13-16(3)4)25-17(5)27/h8-12,16,19-20,28H,6-7,13-14H2,1-5H3,(H,25,27)(H,26,29)/b22-21-/t19-,20-/m0/s1
InChIKey
BRSOUEBWLIWNPM-QYODFPGHSA-N
Compound name
(2S)-2-acetamido-N-[(Z,2S)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.21854 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.22582 217.1
[M+Na]+ 502.20776 217.1
[M-H]- 478.21126 215.7
[M+NH4]+ 497.25236 229.5
[M+K]+ 518.18170 217.1
[M+H-H2O]+ 462.21580 200.7
[M+HCOO]- 524.21674 221.3
[M+CH3COO]- 538.23239 248.1
[M+Na-2H]- 500.19321 208.9
[M]+ 479.21799 214.5
[M]- 479.21909 214.5
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.