CID 456002

Malonyl-bis(l-phenylalanine isobutyl ester)

Structural Information

Molecular Formula
C29H38N2O6
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC(C)C
InChI
InChI=1S/C29H38N2O6/c1-20(2)18-36-28(34)24(15-22-11-7-5-8-12-22)30-26(32)17-27(33)31-25(29(35)37-19-21(3)4)16-23-13-9-6-10-14-23/h5-14,20-21,24-25H,15-19H2,1-4H3,(H,30,32)(H,31,33)/t24-,25-/m0/s1
InChIKey
ZLJUIUUZVHBSRQ-DQEYMECFSA-N
Compound name
2-methylpropyl (2S)-2-[[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

510.27298 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.28026 228.9
[M+Na]+ 533.26220 225.4
[M-H]- 509.26570 232.7
[M+NH4]+ 528.30680 232.8
[M+K]+ 549.23614 225.0
[M+H-H2O]+ 493.27024 218.4
[M+HCOO]- 555.27118 244.2
[M+CH3COO]- 569.28683 249.9
[M+Na-2H]- 531.24765 221.2
[M]+ 510.27243 232.2
[M]- 510.27353 232.2
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.