CID 461292

180968-17-6

Structural Information

Molecular Formula
C32H46N4O7
SMILES
CC(C)[C@H]1C(=O)NCCOCCOC2=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/C32H46N4O7/c1-21(2)26-29(38)33-14-15-41-16-17-42-24-13-9-12-23(18-24)20-34-27(30(39)36-26)28(37)25(19-22-10-7-6-8-11-22)35-31(40)43-32(3,4)5/h6-13,18,21,25-28,34,37H,14-17,19-20H2,1-5H3,(H,33,38)(H,35,40)(H,36,39)/t25-,26-,27+,28+/m0/s1
InChIKey
BEYIKFKXDNCIOO-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[14.3.1]icosa-1(19),16(20),17-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 241.0
[M+Na]+ 621.32592 237.0
[M-H]- 597.32942 236.5
[M+NH4]+ 616.37052 231.2
[M+K]+ 637.29986 236.5
[M+H-H2O]+ 581.33396 235.1
[M+HCOO]- 643.33490 236.4
[M+CH3COO]- 657.35055 248.2
[M+Na-2H]- 619.31137 236.1
[M]+ 598.33615 231.1
[M]- 598.33725 231.1
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.