CID 467528

Boc-phe-his-cha-[ch(oh)ch(oh)]-val-ile-amp

Structural Information

Molecular Formula
C47H70N8O8
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O)O)C(C)C
InChI
InChI=1S/C47H70N8O8/c1-8-30(4)39(45(61)50-27-33-21-15-16-22-49-33)55-44(60)38(29(2)3)41(57)40(56)35(23-31-17-11-9-12-18-31)52-43(59)37(25-34-26-48-28-51-34)53-42(58)36(24-32-19-13-10-14-20-32)54-46(62)63-47(5,6)7/h10,13-16,19-22,26,28-31,35-41,56-57H,8-9,11-12,17-18,23-25,27H2,1-7H3,(H,48,51)(H,50,61)(H,52,59)(H,53,58)(H,54,62)(H,55,60)/t30-,35-,36-,37-,38+,39-,40+,41+/m0/s1
InChIKey
UJPXUDCJIQEDGI-KDBHKFLFSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4-dihydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.5317 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.53898 279.6
[M+Na]+ 897.52092 280.7
[M-H]- 873.52442 282.2
[M+NH4]+ 892.56552 282.1
[M+K]+ 913.49486 273.1
[M+H-H2O]+ 857.52896 252.9
[M+HCOO]- 919.52990 282.3
[M+CH3COO]- 933.54555 315.0
[M+Na-2H]- 895.50637 306.0
[M]+ 874.53115 321.3
[M]- 874.53225 321.3
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.