CID 5482312

Schembl7305584

Structural Information

Molecular Formula
C40H44N4O7
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C40H44N4O7/c1-27(41-39(47)49-25-31-19-11-5-12-20-31)37(45)43-33(23-29-15-7-3-8-16-29)35-36(51-35)34(24-30-17-9-4-10-18-30)44-38(46)28(2)42-40(48)50-26-32-21-13-6-14-22-32/h3-22,27-28,33-36H,23-26H2,1-2H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)/t27-,28-,33-,34-,35-,36+/m0/s1
InChIKey
JAARLVDMFXMQIZ-DUHJHBNHSA-N
Compound name
benzyl N-[(2S)-1-oxo-1-[[(1S)-2-phenyl-1-[(2S,3R)-3-[(1S)-2-phenyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]oxiran-2-yl]ethyl]amino]propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

692.321 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.32828 245.7
[M+Na]+ 715.31022 240.0
[M-H]- 691.31372 258.0
[M+NH4]+ 710.35482 235.5
[M+K]+ 731.28416 240.4
[M+H-H2O]+ 675.31826 234.3
[M+HCOO]- 737.31920 262.0
[M+CH3COO]- 751.33485 283.3
[M+Na-2H]- 713.29567 242.9
[M]+ 692.32045 249.4
[M]- 692.32155 249.4
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