CID 461293

180968-41-6

Structural Information

Molecular Formula
C34H50N4O8
SMILES
CC(C)[C@H]1C(=O)NCCOCCOCCOC2=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/C34H50N4O8/c1-23(2)28-31(40)35-14-15-43-16-17-44-18-19-45-26-13-9-12-25(20-26)22-36-29(32(41)38-28)30(39)27(21-24-10-7-6-8-11-24)37-33(42)46-34(3,4)5/h6-13,20,23,27-30,36,39H,14-19,21-22H2,1-5H3,(H,35,40)(H,37,42)(H,38,41)/t27-,28-,29+,30+/m0/s1
InChIKey
DQRZWWANHBNSDX-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[17.3.1]tricosa-1(22),19(23),20-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 248.2
[M+Na]+ 665.35207 242.7
[M-H]- 641.35557 244.9
[M+NH4]+ 660.39667 235.0
[M+K]+ 681.32601 244.0
[M+H-H2O]+ 625.36011 242.5
[M+HCOO]- 687.36105 241.0
[M+CH3COO]- 701.37670 254.3
[M+Na-2H]- 663.33752 242.9
[M]+ 642.36230 237.6
[M]- 642.36340 237.6
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.