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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.