CID 5481397

Boc-phe-his-lpa-ile-amp

Structural Information

Molecular Formula
C47H66N8O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)N[C@H](CC2=CC=CC=C2)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/C47H66N8O6/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/h9-22,28,30-32,36,38-42,52,56H,8,23-27,29H2,1-7H3,(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
YDYPZFKWVPGAFH-HUVOXESFSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2-methyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-8-phenyloctan-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

838.51056 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.51784 276.2
[M+Na]+ 861.49978 280.8
[M-H]- 837.50328 279.0
[M+NH4]+ 856.54438 279.9
[M+K]+ 877.47372 271.2
[M+H-H2O]+ 821.50782 250.4
[M+HCOO]- 883.50876 280.3
[M+CH3COO]- 897.52441 310.6
[M+Na-2H]- 859.48523 301.2
[M]+ 838.51001 322.1
[M]- 838.51111 322.1
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.