CID 3011051

Benzyl n-[(1s)-1-[[4-[[(2s)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-3,3-difluoro-1-isobutyl-5-methyl-2-oxo-hexyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C37H52F2N4O7
SMILES
CC(C)CC(C(=O)C(C(C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1)(F)F)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C37H52F2N4O7/c1-22(2)19-28(40-33(45)29(23(3)4)41-35(47)49-20-26-15-11-9-12-16-26)32(44)37(38,39)31(25(7)8)43-34(46)30(24(5)6)42-36(48)50-21-27-17-13-10-14-18-27/h9-18,22-25,28-31H,19-21H2,1-8H3,(H,40,45)(H,41,47)(H,42,48)(H,43,46)/t28?,29-,30-,31?/m0/s1
InChIKey
ACRWNAVBVMWXJD-AYFAOMBPSA-N
Compound name
benzyl N-[(2S)-1-[[4,4-difluoro-2,8-dimethyl-6-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxononan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

702.38043 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.38771 235.9
[M+Na]+ 725.36965 255.1
[M-H]- 701.37315 252.8
[M+NH4]+ 720.41425 256.1
[M+K]+ 741.34359 251.4
[M+H-H2O]+ 685.37769 241.1
[M+HCOO]- 747.37863 222.6
[M+CH3COO]- 761.39428 291.3
[M+Na-2H]- 723.35510 231.2
[M]+ 702.37988 229.4
[M]- 702.38098 229.4
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

patents stripe