CID 466589

{(s)-1-[(1s,2s,4s)-1-benzyl-4-((s)-1-carbamoyl-2-methyl-propylcarbamoyl)-2-hydroxy-5-methyl-hexylcarbamoyl]-ethyl}-carbamic acid benzyl ester

Structural Information

Molecular Formula
C31H44N4O6
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H44N4O6/c1-19(2)24(30(39)35-27(20(3)4)28(32)37)17-26(36)25(16-22-12-8-6-9-13-22)34-29(38)21(5)33-31(40)41-18-23-14-10-7-11-15-23/h6-15,19-21,24-27,36H,16-18H2,1-5H3,(H2,32,37)(H,33,40)(H,34,38)(H,35,39)/t21-,24-,25-,26-,27-/m0/s1
InChIKey
XWZXDEOBAPODDZ-SJSXQSQASA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylheptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.3261 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.33338 242.3
[M+Na]+ 591.31532 235.0
[M-H]- 567.31882 243.9
[M+NH4]+ 586.35992 242.0
[M+K]+ 607.28926 236.9
[M+H-H2O]+ 551.32336 232.0
[M+HCOO]- 613.32430 254.0
[M+CH3COO]- 627.33995 266.6
[M+Na-2H]- 589.30077 230.5
[M]+ 568.32555 240.3
[M]- 568.32665 240.3
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.