CID 456007

Benzylsuccinyl-bis(l-valine methyl ester)

Structural Information

Molecular Formula
C23H34N2O6
SMILES
CC(C)[C@@H](C(=O)OC)NC(=O)CC(CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C23H34N2O6/c1-14(2)19(22(28)30-5)24-18(26)13-17(12-16-10-8-7-9-11-16)21(27)25-20(15(3)4)23(29)31-6/h7-11,14-15,17,19-20H,12-13H2,1-6H3,(H,24,26)(H,25,27)/t17?,19-,20-/m0/s1
InChIKey
YDLUCZNUHBCTGH-MFUMQWNRSA-N
Compound name
methyl (2S)-2-[[3-benzyl-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.2417 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.24898 208.7
[M+Na]+ 457.23092 207.0
[M-H]- 433.23442 210.2
[M+NH4]+ 452.27552 216.5
[M+K]+ 473.20486 208.5
[M+H-H2O]+ 417.23896 200.3
[M+HCOO]- 479.23990 223.9
[M+CH3COO]- 493.25555 237.6
[M+Na-2H]- 455.21637 200.1
[M]+ 434.24115 212.1
[M]- 434.24225 212.1
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.