CID 456022

L-val-obz 3oxopen(co)2 deriv.

Structural Information

Molecular Formula
C31H40N2O7
SMILES
CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)CCC(=O)CCC(=O)N[C@@H](C(C)C)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C31H40N2O7/c1-21(2)28(30(37)39-19-23-11-7-5-8-12-23)32-26(35)17-15-25(34)16-18-27(36)33-29(22(3)4)31(38)40-20-24-13-9-6-10-14-24/h5-14,21-22,28-29H,15-20H2,1-4H3,(H,32,35)(H,33,36)/t28-,29-/m0/s1
InChIKey
WHZTWFQNPKQUMD-VMPREFPWSA-N
Compound name
benzyl (2S)-3-methyl-2-[[7-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-4,7-dioxoheptanoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.28357 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.29085 237.7
[M+Na]+ 575.27279 233.2
[M-H]- 551.27629 241.2
[M+NH4]+ 570.31739 239.6
[M+K]+ 591.24673 233.4
[M+H-H2O]+ 535.28083 227.1
[M+HCOO]- 597.28177 251.7
[M+CH3COO]- 611.29742 257.7
[M+Na-2H]- 573.25824 228.4
[M]+ 552.28302 241.8
[M]- 552.28412 241.8
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.