CID 15954586

Ipoc-achpa-glu(ome)-nhch2ch2o-benzyl

Structural Information

Molecular Formula
C30H47N3O8
SMILES
CC(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)OC)C(=O)NCCOCC2=CC=CC=C2)O
InChI
InChI=1S/C30H47N3O8/c1-21(2)41-30(38)33-25(18-22-10-6-4-7-11-22)26(34)19-27(35)32-24(14-15-28(36)39-3)29(37)31-16-17-40-20-23-12-8-5-9-13-23/h5,8-9,12-13,21-22,24-26,34H,4,6-7,10-11,14-20H2,1-3H3,(H,31,37)(H,32,35)(H,33,38)/t24-,25-,26-/m0/s1
InChIKey
NTIJBAXQUHLQBH-GSDHBNRESA-N
Compound name
methyl (4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-(propan-2-yloxycarbonylamino)pentanoyl]amino]-5-oxo-5-(2-phenylmethoxyethylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.3363 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.34358 239.2
[M+Na]+ 600.32552 230.7
[M-H]- 576.32902 239.9
[M+NH4]+ 595.37012 240.9
[M+K]+ 616.29946 232.3
[M+H-H2O]+ 560.33356 228.6
[M+HCOO]- 622.33450 230.7
[M+CH3COO]- 636.35015 261.0
[M+Na-2H]- 598.31097 229.7
[M]+ 577.33575 238.9
[M]- 577.33685 238.9
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.