CID 461289

180968-23-4

Structural Information

Molecular Formula
C40H53N5O8
SMILES
CC(C)[C@H]1C(=O)NCCOCCOC2=CC=CC(=C2)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
InChI
InChI=1S/C40H53N5O8/c1-26(2)33-37(47)41-18-19-51-20-21-52-31-17-11-16-30(22-31)24-42-35(39(49)44-33)36(46)32(23-28-12-7-5-8-13-28)43-38(48)34(27(3)4)45-40(50)53-25-29-14-9-6-10-15-29/h5-17,22,26-27,32-36,42,46H,18-21,23-25H2,1-4H3,(H,41,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33-,34-,35+,36+/m0/s1
InChIKey
QCOTVEZNURNOOS-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[14.3.1]icosa-1(19),16(20),17-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

0
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 279.3
[M+Na]+ 754.37862 281.7
[M-H]- 730.38212 274.7
[M+NH4]+ 749.42322 279.0
[M+K]+ 770.35256 266.1
[M+H-H2O]+ 714.38666 251.3
[M+HCOO]- 776.38760 279.8
[M+CH3COO]- 790.40325 276.5
[M+Na-2H]- 752.36407 294.8
[M]+ 731.38885 305.1
[M]- 731.38995 305.1
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.