CID 466497

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

Structural Information

Molecular Formula
C28H38N4O6
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CCC(=O)N[C@@H](C(C)C)C(=O)N)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C28H38N4O6/c1-18(2)25(26(29)35)32-24(34)15-14-23(33)22(16-20-10-6-4-7-11-20)31-27(36)19(3)30-28(37)38-17-21-12-8-5-9-13-21/h4-13,18-19,22-23,25,33H,14-17H2,1-3H3,(H2,29,35)(H,30,37)(H,31,36)(H,32,34)/t19-,22-,23-,25-/m0/s1
InChIKey
SBGAPFPCZWYYRZ-KNKUVARMSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3S)-6-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.2791 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.28638 230.0
[M+Na]+ 549.26832 224.3
[M-H]- 525.27182 232.1
[M+NH4]+ 544.31292 231.4
[M+K]+ 565.24226 225.1
[M+H-H2O]+ 509.27636 219.4
[M+HCOO]- 571.27730 244.5
[M+CH3COO]- 585.29295 256.5
[M+Na-2H]- 547.25377 221.6
[M]+ 526.27855 228.0
[M]- 526.27965 228.0
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

No patent data available for this compound.