CID 460236

Statine deriv. 45

Structural Information

Molecular Formula
C44H52N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)OCC2=NC3=CC=CC=C3N2)NCC4=CC=CC=C4)O)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C44H52N6O7/c1-28(2)37(50-44(55)57-26-32-20-12-7-13-21-32)41(52)48-35(24-30-16-8-5-9-17-30)40(51)39(45-25-31-18-10-6-11-19-31)42(53)49-38(29(3)4)43(54)56-27-36-46-33-22-14-15-23-34(33)47-36/h5-23,28-29,35,37-40,45,51H,24-27H2,1-4H3,(H,46,47)(H,48,52)(H,49,53)(H,50,55)/t35-,37-,38-,39+,40+/m0/s1
InChIKey
BPZXJNIUZTXDRL-BMYMHALSSA-N
Compound name
1H-benzimidazol-2-ylmethyl (2S)-2-[[(2R,3R,4S)-2-(benzylamino)-3-hydroxy-4-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

776.3898 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.39708 262.8
[M+Na]+ 799.37902 268.8
[M-H]- 775.38252 267.0
[M+NH4]+ 794.42362 267.5
[M+K]+ 815.35296 260.4
[M+H-H2O]+ 759.38706 238.7
[M+HCOO]- 821.38800 268.3
[M+CH3COO]- 835.40365 296.8
[M+Na-2H]- 797.36447 286.9
[M]+ 776.38925 309.9
[M]- 776.39035 309.9
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.