CID 461297

180968-44-9

Structural Information

Molecular Formula
C34H48N4O9
SMILES
CC(C)[C@H]1C(=O)NCCOCCOCCOC2=CC=C(CN[C@@H](C(=O)N1)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC4CCOC4)O)C=C2
InChI
InChI=1S/C34H48N4O9/c1-23(2)29-32(40)35-13-15-43-16-17-44-18-19-46-26-10-8-25(9-11-26)21-36-30(33(41)38-29)31(39)28(20-24-6-4-3-5-7-24)37-34(42)47-27-12-14-45-22-27/h3-11,23,27-31,36,39H,12-22H2,1-2H3,(H,35,40)(H,37,42)(H,38,41)/t27?,28-,29-,30+,31+/m0/s1
InChIKey
PWEJSYALDYQGFY-SWJFXVHUSA-N
Compound name
oxolan-3-yl N-[(1R,2S)-1-[(13S,16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.3421 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.34938 232.8
[M+Na]+ 679.33132 232.9
[M-H]- 655.33482 224.6
[M+NH4]+ 674.37592 231.1
[M+K]+ 695.30526 226.0
[M+H-H2O]+ 639.33936 214.1
[M+HCOO]- 701.34030 233.0
[M+CH3COO]- 715.35595 236.5
[M+Na-2H]- 677.31677 235.0
[M]+ 656.34155 243.8
[M]- 656.34265 243.8
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.