CID 9574184

Chembl273396

Structural Information

Molecular Formula
C33H55N6O8P
SMILES
CCC(C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@@H]1CCCN1[P@](=O)([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)OC
InChI
InChI=1S/C33H55N6O8P/c1-9-22(4)28(31(43)35-20-21(2)3)38-30(42)25-16-13-17-39(25)48(45,46-8)27(18-23-14-11-10-12-15-23)37-29(41)24(19-26(34)40)36-32(44)47-33(5,6)7/h10-12,14-15,21-22,24-25,27-28H,9,13,16-20H2,1-8H3,(H2,34,40)(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t22?,24-,25-,27+,28-,48-/m0/s1
InChIKey
CQUPDLMNSMWCST-USJNTYEGSA-N
Compound name
tert-butyl N-[(2S)-4-amino-1-[[(1R)-1-[methoxy-[(2S)-2-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]phosphoryl]-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

694.3819 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.38918 231.6
[M+Na]+ 717.37112 251.4
[M-H]- 693.37462 250.6
[M+NH4]+ 712.41572 249.0
[M+K]+ 733.34506 242.9
[M+H-H2O]+ 677.37916 226.2
[M+HCOO]- 739.38010 225.3
[M+CH3COO]- 753.39575 290.8
[M+Na-2H]- 715.35657 272.9
[M]+ 694.38135 224.5
[M]- 694.38245 224.5
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.