CID 456014

L-phe(o-ibu) (s)oh-succinyl deriv.

Structural Information

Molecular Formula
C30H40N2O7
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC(C)C)O
InChI
InChI=1S/C30H40N2O7/c1-20(2)18-38-29(36)24(15-22-11-7-5-8-12-22)31-27(34)17-26(33)28(35)32-25(30(37)39-19-21(3)4)16-23-13-9-6-10-14-23/h5-14,20-21,24-26,33H,15-19H2,1-4H3,(H,31,34)(H,32,35)/t24-,25-,26-/m0/s1
InChIKey
LQGJYRVOGZZBNQ-GSDHBNRESA-N
Compound name
2-methylpropyl (2S)-2-[[(3S)-3-hydroxy-4-[[(2S)-1-(2-methylpropoxy)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.28357 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.29085 234.4
[M+Na]+ 563.27279 229.5
[M-H]- 539.27629 236.6
[M+NH4]+ 558.31739 236.1
[M+K]+ 579.24673 230.0
[M+H-H2O]+ 523.28083 224.1
[M+HCOO]- 585.28177 247.0
[M+CH3COO]- 599.29742 253.6
[M+Na-2H]- 561.25824 225.0
[M]+ 540.28302 236.9
[M]- 540.28412 236.9
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.