CID 122184

Sch 34826

Structural Information

Molecular Formula
C27H34N2O7
SMILES
CC1(OCC(O1)COC(=O)C(CC2=CC=CC=C2)N[C@@H](CC3=CC=CC=C3)C(=O)NCCC(=O)O)C
InChI
InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)/t21?,22-,23?/m0/s1
InChIKey
GWLFRMJMKXSMSR-KOENEWCDSA-N
Compound name
3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

539
Patents

498.2366 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.24388 220.7
[M+Na]+ 521.22582 225.8
[M+NH4]+ 516.27042 224.0
[M+K]+ 537.19976 223.4
[M-H]- 497.22932 225.0
[M+Na-2H]- 519.21127 223.7
[M]+ 498.23605 222.1
[M]- 498.23715 222.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe