CID 5481398

Boc-phe-his-lca-ile-amp

Structural Information

Molecular Formula
C47H72N8O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)N[C@H](CC2CCCCC2)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C47H72N8O6/c1-8-32(4)42(45(59)50-29-35-21-15-16-22-49-35)52-36(24-33-17-11-9-12-18-33)27-41(56)38(23-31(2)3)53-44(58)40(26-37-28-48-30-51-37)54-43(57)39(25-34-19-13-10-14-20-34)55-46(60)61-47(5,6)7/h10,13-16,19-22,28,30-33,36,38-42,52,56H,8-9,11-12,17-18,23-27,29H2,1-7H3,(H,48,51)(H,50,59)(H,53,58)(H,54,57)(H,55,60)/t32-,36+,38-,39-,40-,41-,42-/m0/s1
InChIKey
WTTKRDLAGICIMU-HUVOXESFSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-cyclohexyl-5-hydroxy-2-methyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]octan-4-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

0
References

0
Patents

844.5575 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.56478 278.8
[M+Na]+ 867.54672 281.6
[M-H]- 843.55022 280.2
[M+NH4]+ 862.59132 281.5
[M+K]+ 883.52066 273.5
[M+H-H2O]+ 827.55476 252.7
[M+HCOO]- 889.55570 281.8
[M+CH3COO]- 903.57135 312.4
[M+Na-2H]- 865.53217 304.1
[M]+ 844.55695 320.0
[M]- 844.55805 320.0
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.