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

literature stripe

Patent stripe

patents stripe