CID 15954579

Boc-achpa-glu-nhch2ch2o-benzyl

Structural Information

Molecular Formula
C30H47N3O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOCC2=CC=CC=C2)O
InChI
InChI=1S/C30H47N3O8/c1-30(2,3)41-29(39)33-24(18-21-10-6-4-7-11-21)25(34)19-26(35)32-23(14-15-27(36)37)28(38)31-16-17-40-20-22-12-8-5-9-13-22/h5,8-9,12-13,21,23-25,34H,4,6-7,10-11,14-20H2,1-3H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t23-,24-,25-/m0/s1
InChIKey
JMRNBCAGQLXPCT-SDHOMARFSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(2-phenylmethoxyethylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.3363 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.34358 235.9
[M+Na]+ 600.32552 227.5
[M-H]- 576.32902 235.4
[M+NH4]+ 595.37012 230.5
[M+K]+ 616.29946 228.7
[M+H-H2O]+ 560.33356 226.2
[M+HCOO]- 622.33450 224.2
[M+CH3COO]- 636.35015 258.7
[M+Na-2H]- 598.31097 228.9
[M]+ 577.33575 233.9
[M]- 577.33685 233.9
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.