CID 456008

L-phe(o-ibu) succinyl deriv.

Structural Information

Molecular Formula
C30H40N2O6
SMILES
CC(C)COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OCC(C)C
InChI
InChI=1S/C30H40N2O6/c1-21(2)19-37-29(35)25(17-23-11-7-5-8-12-23)31-27(33)15-16-28(34)32-26(30(36)38-20-22(3)4)18-24-13-9-6-10-14-24/h5-14,21-22,25-26H,15-20H2,1-4H3,(H,31,33)(H,32,34)/t25-,26-/m0/s1
InChIKey
SATYNAGIYQCGJH-UIOOFZCWSA-N
Compound name
2-methylpropyl (2S)-2-[[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

524.28864 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.29592 233.3
[M+Na]+ 547.27786 229.4
[M-H]- 523.28136 236.9
[M+NH4]+ 542.32246 236.6
[M+K]+ 563.25180 228.8
[M+H-H2O]+ 507.28590 222.6
[M+HCOO]- 569.28684 248.2
[M+CH3COO]- 583.30249 252.7
[M+Na-2H]- 545.26331 225.1
[M]+ 524.28809 236.9
[M]- 524.28919 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.