CID 467267

Cbz-cha-[psi]-p-i-nh-ibu

Structural Information

Molecular Formula
C32H53N4O6P
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@@H]1CCCN1P(=O)(C(CC2CCCCC2)NC(=O)OCC3=CC=CC=C3)OC
InChI
InChI=1S/C32H53N4O6P/c1-6-24(4)29(31(38)33-21-23(2)3)35-30(37)27-18-13-19-36(27)43(40,41-5)28(20-25-14-9-7-10-15-25)34-32(39)42-22-26-16-11-8-12-17-26/h8,11-12,16-17,23-25,27-29H,6-7,9-10,13-15,18-22H2,1-5H3,(H,33,38)(H,34,39)(H,35,37)/t24-,27-,28?,29-,43?/m0/s1
InChIKey
CHDHSCJGMWZVIB-NHZAHHSOSA-N
Compound name
benzyl N-[2-cyclohexyl-1-[methoxy-[(2S)-2-[[(2S,3S)-3-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]phosphoryl]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.3703 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.37758 246.7
[M+Na]+ 643.35952 237.0
[M-H]- 619.36302 249.6
[M+NH4]+ 638.40412 246.3
[M+K]+ 659.33346 238.1
[M+H-H2O]+ 603.36756 234.2
[M+HCOO]- 665.36850 260.0
[M+CH3COO]- 679.38415 271.6
[M+Na-2H]- 641.34497 234.6
[M]+ 620.36975 243.2
[M]- 620.37085 243.2
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.