CID 5279087

Boc-cha.psi.[ch(oh)ch2]gly-glu-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C31H50N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(CNCC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C31H50N4O7/c1-31(2,3)42-30(41)35-25(19-23-13-8-5-9-14-23)26(36)20-32-21-27(37)34-24(16-17-28(38)39)29(40)33-18-10-15-22-11-6-4-7-12-22/h4,6-7,11-12,23-26,32,36H,5,8-10,13-21H2,1-3H3,(H,33,40)(H,34,37)(H,35,41)(H,38,39)/t24-,25-,26?/m0/s1
InChIKey
UXBJUYMCIPHTEO-NPGWBMRXSA-N
Compound name
(4S)-4-[[2-[[(3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.3679 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.37518 239.7
[M+Na]+ 613.35712 230.2
[M-H]- 589.36062 239.0
[M+NH4]+ 608.40172 234.3
[M+K]+ 629.33106 230.9
[M+H-H2O]+ 573.36516 229.7
[M+HCOO]- 635.36610 227.3
[M+CH3COO]- 649.38175 264.8
[M+Na-2H]- 611.34257 232.7
[M]+ 590.36735 235.9
[M]- 590.36845 235.9
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.