CID 453090

Boc-ch2ph-ile-ambi

Structural Information

Molecular Formula
C38H49N5O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C38H49N5O5/c1-6-25(2)34(36(46)39-24-33-40-29-19-13-14-20-30(29)41-33)43-35(45)28(21-26-15-9-7-10-16-26)23-32(44)31(22-27-17-11-8-12-18-27)42-37(47)48-38(3,4)5/h7-20,25,28,31-32,34,44H,6,21-24H2,1-5H3,(H,39,46)(H,40,41)(H,42,47)(H,43,45)/t25-,28+,31-,32-,34-/m0/s1
InChIKey
BINCYFHKHSPQAO-QFWGAZQRSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-6-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

655.37335 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.38063 254.9
[M+Na]+ 678.36257 248.5
[M-H]- 654.36607 258.2
[M+NH4]+ 673.40717 251.0
[M+K]+ 694.33651 246.7
[M+H-H2O]+ 638.37061 243.8
[M+HCOO]- 700.37155 263.7
[M+CH3COO]- 714.38720 274.2
[M+Na-2H]- 676.34802 250.3
[M]+ 655.37280 255.3
[M]- 655.37390 255.3
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

No patent data available for this compound.