CID 15954573

Boc-achpa-glu-nhch2ch2-(4-meo-ph)

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)NCCC2=CC=C(C=C2)OC)O
InChI
InChI=1S/C30H47N3O8/c1-30(2,3)41-29(39)33-24(18-21-8-6-5-7-9-21)25(34)19-26(35)32-23(14-15-27(36)37)28(38)31-17-16-20-10-12-22(40-4)13-11-20/h10-13,21,23-25,34H,5-9,14-19H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,36,37)/t23-,24-,25-/m0/s1
InChIKey
VBZVQVCMTIFIGB-SDHOMARFSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.3363 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.34358 236.4
[M+Na]+ 600.32552 228.9
[M-H]- 576.32902 236.3
[M+NH4]+ 595.37012 231.5
[M+K]+ 616.29946 230.2
[M+H-H2O]+ 560.33356 227.0
[M+HCOO]- 622.33450 225.2
[M+CH3COO]- 636.35015 260.1
[M+Na-2H]- 598.31097 228.7
[M]+ 577.33575 234.8
[M]- 577.33685 234.8
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.