CID 15954575

Boc-achpa-glu(meo)-nhch2ch2ch2-(4f-ph)

Structural Information

Molecular Formula
C31H48FN3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)OC)C(=O)NCCCC2=CC=C(C=C2)F)O
InChI
InChI=1S/C31H48FN3O7/c1-31(2,3)42-30(40)35-25(19-22-9-6-5-7-10-22)26(36)20-27(37)34-24(16-17-28(38)41-4)29(39)33-18-8-11-21-12-14-23(32)15-13-21/h12-15,22,24-26,36H,5-11,16-20H2,1-4H3,(H,33,39)(H,34,37)(H,35,40)/t24-,25-,26-/m0/s1
InChIKey
PCYMCPYXCUAMHC-GSDHBNRESA-N
Compound name
methyl (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.34766 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.35494 242.8
[M+Na]+ 616.33688 235.7
[M-H]- 592.34038 242.6
[M+NH4]+ 611.38148 237.6
[M+K]+ 632.31082 236.1
[M+H-H2O]+ 576.34492 232.3
[M+HCOO]- 638.34586 230.8
[M+CH3COO]- 652.36151 264.5
[M+Na-2H]- 614.32233 234.0
[M]+ 593.34711 240.8
[M]- 593.34821 240.8
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.