CID 49767768

Benzyl (2s)-6-amino-2-[6-[[(2s)-6-amino-2-(benzyloxycarbonylamino)hexanoyl]amino]hexanoylamino]hexanoate

Structural Information

Molecular Formula
C33H49N5O6
SMILES
C1=CC=C(C=C1)COC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C33H49N5O6/c34-21-11-9-18-28(38-33(42)44-25-27-16-6-2-7-17-27)31(40)36-23-13-3-8-20-30(39)37-29(19-10-12-22-35)32(41)43-24-26-14-4-1-5-15-26/h1-2,4-7,14-17,28-29H,3,8-13,18-25,34-35H2,(H,36,40)(H,37,39)(H,38,42)/t28-,29-/m0/s1
InChIKey
NTVWMYFMRPAMDQ-VMPREFPWSA-N
Compound name
benzyl (2S)-6-amino-2-[6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

611.3683 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.37558 250.3
[M+Na]+ 634.35752 242.6
[M-H]- 610.36102 251.9
[M+NH4]+ 629.40212 248.6
[M+K]+ 650.33146 241.3
[M+H-H2O]+ 594.36556 237.3
[M+HCOO]- 656.36650 267.9
[M+CH3COO]- 670.38215 274.0
[M+Na-2H]- 632.34297 243.5
[M]+ 611.36775 251.5
[M]- 611.36885 251.5
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.