CID 461284

180968-33-6

Structural Information

Molecular Formula
C32H46N4O6
SMILES
CC(C)[C@H]1C(=O)NCCCCOC2=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/C32H46N4O6/c1-21(2)26-29(38)33-17-9-10-18-41-24-15-13-23(14-16-24)20-34-27(30(39)36-26)28(37)25(19-22-11-7-6-8-12-22)35-31(40)42-32(3,4)5/h6-8,11-16,21,25-28,34,37H,9-10,17-20H2,1-5H3,(H,33,38)(H,35,40)(H,36,39)/t25-,26-,27+,28+/m0/s1
InChIKey
AOOUKNIZXIPRPV-YVHASNINSA-N
Compound name
tert-butyl N-[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

582.34174 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.34902 250.2
[M+Na]+ 605.33096 240.0
[M-H]- 581.33446 225.9
[M+NH4]+ 600.37556 247.4
[M+K]+ 621.30490 242.6
[M+H-H2O]+ 565.33900 250.0
[M+HCOO]- 627.33994 232.4
[M+CH3COO]- 641.35559 242.3
[M+Na-2H]- 603.31641 252.4
[M]+ 582.34119 246.0
[M]- 582.34229 246.0
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.