CID 467269

Cbz-cha-psi[p(ome)o-n]-(2s)-phe-(2s)-ile-nh-ibu

Structural Information

Molecular Formula
C36H55N4O6P
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NP(=O)(C(CC2CCCCC2)NC(=O)OCC3=CC=CC=C3)OC
InChI
InChI=1S/C36H55N4O6P/c1-6-27(4)33(35(42)37-24-26(2)3)39-34(41)31(22-28-16-10-7-11-17-28)40-47(44,45-5)32(23-29-18-12-8-13-19-29)38-36(43)46-25-30-20-14-9-15-21-30/h7,9-11,14-17,20-21,26-27,29,31-33H,6,8,12-13,18-19,22-25H2,1-5H3,(H,37,42)(H,38,43)(H,39,41)(H,40,44)/t27-,31+,32?,33-,47?/m0/s1
InChIKey
IHKQBFXHHGUYOQ-UYEXSECNSA-N
Compound name
benzyl N-[2-cyclohexyl-1-[methoxy-[[(2R)-1-[[(2S,3S)-3-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.3859 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.39318 259.4
[M+Na]+ 693.37512 248.2
[M-H]- 669.37862 262.5
[M+NH4]+ 688.41972 255.6
[M+K]+ 709.34906 249.6
[M+H-H2O]+ 653.38316 245.5
[M+HCOO]- 715.38410 274.5
[M+CH3COO]- 729.39975 284.3
[M+Na-2H]- 691.36057 249.0
[M]+ 670.38535 256.9
[M]- 670.38645 256.9
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.