CID 461286

180968-35-8

Structural Information

Molecular Formula
C34H50N4O8
SMILES
CC(C)[C@H]1C(=O)NCCOCCOCCOC2=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/C34H50N4O8/c1-23(2)28-31(40)35-15-16-43-17-18-44-19-20-45-26-13-11-25(12-14-26)22-36-29(32(41)38-28)30(39)27(21-24-9-7-6-8-10-24)37-33(42)46-34(3,4)5/h6-14,23,27-30,36,39H,15-22H2,1-5H3,(H,35,40)(H,37,42)(H,38,41)/t27-,28-,29+,30+/m0/s1
InChIKey
VWFACMZZIZWUON-VZNYXHRGSA-N
Compound name
tert-butyl N-[(1R,2S)-1-[(13S,16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.36285 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.37013 241.0
[M+Na]+ 665.35207 242.1
[M-H]- 641.35557 232.3
[M+NH4]+ 660.39667 239.2
[M+K]+ 681.32601 229.2
[M+H-H2O]+ 625.36011 220.6
[M+HCOO]- 687.36105 241.0
[M+CH3COO]- 701.37670 244.4
[M+Na-2H]- 663.33752 243.9
[M]+ 642.36230 253.1
[M]- 642.36340 253.1
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.