CID 461296

180968-25-6

Structural Information

Molecular Formula
C32H44N4O8
SMILES
CC(C)[C@H]1C(=O)NCCOCCOC2=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/C32H44N4O8/c1-21(2)27-30(38)33-13-15-41-16-17-43-24-10-8-23(9-11-24)19-34-28(31(39)36-27)29(37)26(18-22-6-4-3-5-7-22)35-32(40)44-25-12-14-42-20-25/h3-11,21,25-29,34,37H,12-20H2,1-2H3,(H,33,38)(H,35,40)(H,36,39)/t25?,26-,27-,28+,29+/m0/s1
InChIKey
GAASGBLOUADBCT-FAJFXTHDSA-N
Compound name
oxolan-3-yl N-[(1R,2S)-1-[(10S,13R)-9,12-dioxo-10-propan-2-yl-2,5-dioxa-8,11,14-triazabicyclo[14.2.2]icosa-1(18),16,19-trien-13-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.3159 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.32318 238.6
[M+Na]+ 635.30512 239.5
[M-H]- 611.30862 230.2
[M+NH4]+ 630.34972 236.9
[M+K]+ 651.27906 230.7
[M+H-H2O]+ 595.31316 217.7
[M+HCOO]- 657.31410 238.7
[M+CH3COO]- 671.32975 242.2
[M+Na-2H]- 633.29057 240.0
[M]+ 612.31535 250.2
[M]- 612.31645 250.2
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.