CID 15954570

Boc-achpa-{(s)-nhch[ch2ch(ch3)cooh]}c(o)-nhch2ch2ch2ph

Structural Information

Molecular Formula
C31H49N3O7
SMILES
CC(C[C@@H](C(=O)NCCCC1=CC=CC=C1)NC(=O)C[C@@H]([C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)O)C(=O)O
InChI
InChI=1S/C31H49N3O7/c1-21(29(38)39)18-25(28(37)32-17-11-16-22-12-7-5-8-13-22)33-27(36)20-26(35)24(19-23-14-9-6-10-15-23)34-30(40)41-31(2,3)4/h5,7-8,12-13,21,23-26,35H,6,9-11,14-20H2,1-4H3,(H,32,37)(H,33,36)(H,34,40)(H,38,39)/t21?,24-,25-,26-/m0/s1
InChIKey
LUYUBGFIORSLDV-LOHAYCMXSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-methyl-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.35706 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.36434 238.2
[M+Na]+ 598.34628 229.5
[M-H]- 574.34978 237.7
[M+NH4]+ 593.39088 231.3
[M+K]+ 614.32022 230.4
[M+H-H2O]+ 558.35432 229.1
[M+HCOO]- 620.35526 221.6
[M+CH3COO]- 634.37091 260.2
[M+Na-2H]- 596.33173 229.2
[M]+ 575.35651 234.7
[M]- 575.35761 234.7
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.