CID 477158

((s)-1-{(s)-1-[(s)-1-((2r,3s)-3-isobutyl-oxiranyl)-2-phenyl-ethylcarbamoyl]-ethylcarbamoyl}-ethyl)-carbamic acid benzyl ester

Structural Information

Molecular Formula
C28H37N3O5
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C2C(O2)CC(C)C)NC(=O)[C@H](C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C28H37N3O5/c1-18(2)15-24-25(36-24)23(16-21-11-7-5-8-12-21)31-27(33)19(3)29-26(32)20(4)30-28(34)35-17-22-13-9-6-10-14-22/h5-14,18-20,23-25H,15-17H2,1-4H3,(H,29,32)(H,30,34)(H,31,33)/t19-,20-,23-,24?,25?/m0/s1
InChIKey
JVCZBMFMYAWSHM-DHRBADQCSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(1S)-1-[3-(2-methylpropyl)oxiran-2-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.27332 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.28060 214.4
[M+Na]+ 518.26254 213.9
[M-H]- 494.26604 223.2
[M+NH4]+ 513.30714 213.9
[M+K]+ 534.23648 212.5
[M+H-H2O]+ 478.27058 204.9
[M+HCOO]- 540.27152 231.8
[M+CH3COO]- 554.28717 250.7
[M+Na-2H]- 516.24799 210.5
[M]+ 495.27277 219.2
[M]- 495.27387 219.2
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.