CID 461291

180968-40-5

Structural Information

Molecular Formula
C32H46N4O6
SMILES
CC(C)[C@H]1C(=O)NCCCCOC2=CC=CC(=C2)CN[C@@H](C(=O)N1)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C32H46N4O6/c1-21(2)26-29(38)33-16-9-10-17-41-24-15-11-14-23(18-24)20-34-27(30(39)36-26)28(37)25(19-22-12-7-6-8-13-22)35-31(40)42-32(3,4)5/h6-8,11-15,18,21,25-28,34,37H,9-10,16-17,19-20H2,1-5H3,(H,33,38)(H,35,40)(H,36,39)/t25-,26-,27+,28+/m0/s1
InChIKey
KECRHHMVDCUMCW-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[13.3.1]nonadeca-1(18),15(19),16-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 238.2
[M+Na]+ 605.33096 234.5
[M-H]- 581.33446 232.8
[M+NH4]+ 600.37556 230.7
[M+K]+ 621.30490 232.2
[M+H-H2O]+ 565.33900 232.4
[M+HCOO]- 627.33994 234.8
[M+CH3COO]- 641.35559 246.0
[M+Na-2H]- 603.31641 232.9
[M]+ 582.34119 227.5
[M]- 582.34229 227.5
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.