CID 461285

180968-15-4

Structural Information

Molecular Formula
C32H46N4O7
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)OC(C)(C)C)O)C=C2
InChI
InChI=1S/C32H46N4O7/c1-21(2)26-29(38)33-15-16-41-17-18-42-24-13-11-23(12-14-24)20-34-27(30(39)36-26)28(37)25(19-22-9-7-6-8-10-22)35-31(40)43-32(3,4)5/h6-14,21,25-28,34,37H,15-20H2,1-5H3,(H,33,38)(H,35,40)(H,36,39)/t25-,26-,27+,28+/m0/s1
InChIKey
KVGCZGXPZTZUIK-YVHASNINSA-N
Compound name
tert-butyl 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

598.3367 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.34398 250.3
[M+Na]+ 621.32592 239.5
[M-H]- 597.32942 226.2
[M+NH4]+ 616.37052 245.9
[M+K]+ 637.29986 243.8
[M+H-H2O]+ 581.33396 249.9
[M+HCOO]- 643.33490 230.9
[M+CH3COO]- 657.35055 242.0
[M+Na-2H]- 619.31137 247.9
[M]+ 598.33615 247.0
[M]- 598.33725 247.0
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.