CID 511066

Isopropyl n-[(1s)-1-[[(1s)-1-[(4-fluorophenyl)methyl]-2-oxo-2-[1-[2-oxo-2-[[(1s)-1-phenylethyl]amino]acetyl]butylamino]ethyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C32H43FN4O6
SMILES
CCCC(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
InChI
InChI=1S/C32H43FN4O6/c1-7-11-25(28(38)31(41)34-21(6)23-12-9-8-10-13-23)35-29(39)26(18-22-14-16-24(33)17-15-22)36-30(40)27(19(2)3)37-32(42)43-20(4)5/h8-10,12-17,19-21,25-27H,7,11,18H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/t21-,25?,26-,27-/m0/s1
InChIKey
JCUILYCDWOWBAO-PCMJLEAHSA-N
Compound name
propan-2-yl N-[(2S)-1-[[(2S)-1-[[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.31665 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.32393 248.6
[M+Na]+ 621.30587 242.6
[M-H]- 597.30937 250.9
[M+NH4]+ 616.35047 241.9
[M+K]+ 637.27981 244.2
[M+H-H2O]+ 581.31391 237.2
[M+HCOO]- 643.31485 218.9
[M+CH3COO]- 657.33050 274.1
[M+Na-2H]- 619.29132 236.5
[M]+ 598.31610 248.3
[M]- 598.31720 248.3
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.