CID 5481400

Boc-phe-his-lvda'-ile-amp

Structural Information

Molecular Formula
C43H66N8O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)N[C@@H]([C@@H]([C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O)C(C)C
InChI
InChI=1S/C43H66N8O7/c1-10-28(6)36(41(56)46-24-30-18-14-15-19-45-30)51-35(27(4)5)38(53)37(52)32(20-26(2)3)48-40(55)34(22-31-23-44-25-47-31)49-39(54)33(21-29-16-12-11-13-17-29)50-42(57)58-43(7,8)9/h11-19,23,25-28,32-38,51-53H,10,20-22,24H2,1-9H3,(H,44,47)(H,46,56)(H,48,55)(H,49,54)(H,50,57)/t28-,32-,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey
UYVLTHXKZHNGMK-OFAMWEBGSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6S,7R)-5,6-dihydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]nonan-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

806.50543 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.51271 273.0
[M+Na]+ 829.49465 275.2
[M-H]- 805.49815 275.9
[M+NH4]+ 824.53925 276.0
[M+K]+ 845.46859 266.6
[M+H-H2O]+ 789.50269 247.8
[M+HCOO]- 851.50363 276.4
[M+CH3COO]- 865.51928 306.0
[M+Na-2H]- 827.48010 299.0
[M]+ 806.50488 316.9
[M]- 806.50598 316.9
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.