CID 15954580

Boc-hachpa-glu-nhch2ch2ch2ph

Structural Information

Molecular Formula
C30H47N3O8
SMILES
CC(C)(C)OC(=O)N[C@H]([C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC1=CC=CC=C1)O)[C@H](C2CCCCC2)O
InChI
InChI=1S/C30H47N3O8/c1-30(2,3)41-29(40)33-26(27(38)21-14-8-5-9-15-21)23(34)19-24(35)32-22(16-17-25(36)37)28(39)31-18-10-13-20-11-6-4-7-12-20/h4,6-7,11-12,21-23,26-27,34,38H,5,8-10,13-19H2,1-3H3,(H,31,39)(H,32,35)(H,33,40)(H,36,37)/t22-,23-,26+,27-/m0/s1
InChIKey
VSLHIAJWXRGVRJ-IDJLGEMNSA-N
Compound name
(4S)-4-[[(3S,4R,5S)-5-cyclohexyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.3363 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.34358 234.9
[M+Na]+ 600.32552 225.9
[M-H]- 576.32902 233.2
[M+NH4]+ 595.37012 227.0
[M+K]+ 616.29946 227.3
[M+H-H2O]+ 560.33356 225.9
[M+HCOO]- 622.33450 217.5
[M+CH3COO]- 636.35015 257.8
[M+Na-2H]- 598.31097 226.5
[M]+ 577.33575 230.6
[M]- 577.33685 230.6
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.