CID 456003

L-phe-l-val-ome malonyl deriv.

Structural Information

Molecular Formula
C33H44N4O8
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C33H44N4O8/c1-20(2)28(32(42)44-5)36-30(40)24(17-22-13-9-7-10-14-22)34-26(38)19-27(39)35-25(18-23-15-11-8-12-16-23)31(41)37-29(21(3)4)33(43)45-6/h7-16,20-21,24-25,28-29H,17-19H2,1-6H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t24-,25-,28-,29-/m0/s1
InChIKey
BNKUREZFSLLSKQ-NSIYGSDQSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.3159 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.32318 251.9
[M+Na]+ 647.30512 249.0
[M-H]- 623.30862 245.0
[M+NH4]+ 642.34972 247.5
[M+K]+ 663.27906 248.0
[M+H-H2O]+ 607.31316 241.2
[M+HCOO]- 669.31410 219.8
[M+CH3COO]- 683.32975 276.7
[M+Na-2H]- 645.29057 240.4
[M]+ 624.31535 222.7
[M]- 624.31645 222.7
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.