CID 461294

180968-42-7

Structural Information

Molecular Formula
C41H55N5O8
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)[C@H](C(C)(C)C)NC(=O)OCC4=CC=CC=C4)O)C=C2
InChI
InChI=1S/C41H55N5O8/c1-27(2)33-37(48)42-20-21-52-22-23-53-31-18-16-29(17-19-31)25-43-34(38(49)45-33)35(47)32(24-28-12-8-6-9-13-28)44-39(50)36(41(3,4)5)46-40(51)54-26-30-14-10-7-11-15-30/h6-19,27,32-36,43,47H,20-26H2,1-5H3,(H,42,48)(H,44,50)(H,45,49)(H,46,51)/t32-,33-,34+,35+,36+/m0/s1
InChIKey
TZULDDUNYAGRDC-JFKVGHNISA-N
Compound name
benzyl N-[(2S)-1-[[(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]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

745.4051 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.41238 259.7
[M+Na]+ 768.39432 262.1
[M-H]- 744.39782 253.0
[M+NH4]+ 763.43892 258.8
[M+K]+ 784.36826 246.7
[M+H-H2O]+ 728.40236 235.4
[M+HCOO]- 790.40330 260.1
[M+CH3COO]- 804.41895 263.1
[M+Na-2H]- 766.37977 266.1
[M]+ 745.40455 280.7
[M]- 745.40565 280.7
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.