CID 15959301

Bdbm11258

Structural Information

Molecular Formula
C35H41N3O6
SMILES
CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H41N3O6/c1-4-43-31(39)21-20-29(22-26-14-8-5-9-15-26)36-33(40)30(23-27-16-10-6-11-17-27)37-34(41)32(25(2)3)38-35(42)44-24-28-18-12-7-13-19-28/h5-21,25,29-30,32H,4,22-24H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)/b21-20+/t29-,30+,32+/m1/s1
InChIKey
XGWDTJNPAMPMIY-ZYXAYCJJSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

599.29956 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.30684 249.0
[M+Na]+ 622.28878 242.9
[M-H]- 598.29228 255.0
[M+NH4]+ 617.33338 248.0
[M+K]+ 638.26272 241.5
[M+H-H2O]+ 582.29682 236.5
[M+HCOO]- 644.29776 264.4
[M+CH3COO]- 658.31341 266.4
[M+Na-2H]- 620.27423 242.1
[M]+ 599.29901 249.8
[M]- 599.30011 249.8
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.