CID 484186

Schembl7306251

Structural Information

Molecular Formula
C42H42N6O7
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC#N)NC(=O)OCC4=CC=CC=C4)NC(=O)[C@H](CC#N)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C42H42N6O7/c43-23-21-33(47-41(51)53-27-31-17-9-3-10-18-31)39(49)45-35(25-29-13-5-1-6-14-29)37-38(55-37)36(26-30-15-7-2-8-16-30)46-40(50)34(22-24-44)48-42(52)54-28-32-19-11-4-12-20-32/h1-20,33-38H,21-22,25-28H2,(H,45,49)(H,46,50)(H,47,51)(H,48,52)/t33-,34-,35-,36-,37-,38+/m0/s1
InChIKey
WECGWODVZHYADD-RHIIWVEJSA-N
Compound name
benzyl N-[(2S)-3-cyano-1-[[(1S)-1-[(2S,3R)-3-[(1S)-1-[[(2S)-3-cyano-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

742.3115 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.31878 251.6
[M+Na]+ 765.30072 258.2
[M-H]- 741.30422 258.1
[M+NH4]+ 760.34532 245.2
[M+K]+ 781.27466 249.0
[M+H-H2O]+ 725.30876 236.8
[M+HCOO]- 787.30970 259.9
[M+CH3COO]- 801.32535 282.7
[M+Na-2H]- 763.28617 247.2
[M]+ 742.31095 247.1
[M]- 742.31205 247.1
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