CID 456004

L-phe(o-ibu) malonyl boc-nh deriv.

Structural Information

Molecular Formula
C34H47N3O8
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C(C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H47N3O8/c1-22(2)20-43-31(40)26(18-24-14-10-8-11-15-24)35-29(38)28(37-33(42)45-34(5,6)7)30(39)36-27(32(41)44-21-23(3)4)19-25-16-12-9-13-17-25/h8-17,22-23,26-28H,18-21H2,1-7H3,(H,35,38)(H,36,39)(H,37,42)/t26-,27-/m0/s1
InChIKey
XUNKSMQZWCXCML-SVBPBHIXSA-N
Compound name
2-methylpropyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-(2-methylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.3363 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.34358 251.6
[M+Na]+ 648.32552 244.0
[M-H]- 624.32902 239.6
[M+NH4]+ 643.37012 244.3
[M+K]+ 664.29946 247.9
[M+H-H2O]+ 608.33356 241.3
[M+HCOO]- 670.33450 223.8
[M+CH3COO]- 684.35015 272.7
[M+Na-2H]- 646.31097 242.7
[M]+ 625.33575 223.8
[M]- 625.33685 223.8
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.