CID 461281

180967-88-8

Structural Information

Molecular Formula
C40H53N5O8
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)NC(=O)OCC4=CC=CC=C4)O)C=C2
InChI
InChI=1S/C40H53N5O8/c1-26(2)33-37(47)41-19-20-51-21-22-52-31-17-15-29(16-18-31)24-42-35(39(49)44-33)36(46)32(23-28-11-7-5-8-12-28)43-38(48)34(27(3)4)45-40(50)53-25-30-13-9-6-10-14-30/h5-18,26-27,32-36,42,46H,19-25H2,1-4H3,(H,41,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33-,34-,35+,36+/m0/s1
InChIKey
FIQBSLXLTLJIQG-YQYWCZHNSA-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-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

731.3894 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.39668 255.1
[M+Na]+ 754.37862 256.9
[M-H]- 730.38212 248.7
[M+NH4]+ 749.42322 254.3
[M+K]+ 770.35256 242.4
[M+H-H2O]+ 714.38666 231.1
[M+HCOO]- 776.38760 255.7
[M+CH3COO]- 790.40325 258.8
[M+Na-2H]- 752.36407 262.7
[M]+ 731.38885 277.8
[M]- 731.38995 277.8
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