CID 5479341

Bdbm1028

Structural Information

Molecular Formula
C41H56N4O6
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CCCC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C41H56N4O6/c1-28(2)24-35(39(49)43-34(37(42)47)26-31-20-13-8-14-21-31)44-38(48)32(23-15-22-29-16-9-6-10-17-29)27-36(46)33(25-30-18-11-7-12-19-30)45-40(50)51-41(3,4)5/h6-14,16-21,28,32-36,46H,15,22-27H2,1-5H3,(H2,42,47)(H,43,49)(H,44,48)(H,45,50)/t32-,33+,34+,35+,36+/m1/s1
InChIKey
ZFZABTBOHOLXDC-WIZSLEGPSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

700.42 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.42728 270.1
[M+Na]+ 723.40922 259.6
[M-H]- 699.41272 273.4
[M+NH4]+ 718.45382 263.9
[M+K]+ 739.38316 260.5
[M+H-H2O]+ 683.41726 258.5
[M+HCOO]- 745.41820 279.0
[M+CH3COO]- 759.43385 288.7
[M+Na-2H]- 721.39467 260.0
[M]+ 700.41945 268.8
[M]- 700.42055 268.8
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.