CID 472292

Tert-butyl n-[(3s,7s,10s,25s)-3,7-dibenzyl-25-carbamoyl-6-hydroxy-2,9,16,19-tetraoxo-1,4,8,15,20-pentazacyclopentacos-10-yl]carbamate

Structural Information

Molecular Formula
C40H59N7O8
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NCC([C@@H](NC1=O)CC2=CC=CC=C2)O)CC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C40H59N7O8/c1-40(2,3)55-39(54)47-30-19-11-13-23-43-35(50)21-20-34(49)42-22-12-10-18-29(36(41)51)45-38(53)32(25-28-16-8-5-9-17-28)44-26-33(48)31(46-37(30)52)24-27-14-6-4-7-15-27/h4-9,14-17,29-33,44,48H,10-13,18-26H2,1-3H3,(H2,41,51)(H,42,49)(H,43,50)(H,45,53)(H,46,52)(H,47,54)/t29-,30-,31-,32-,33?/m0/s1
InChIKey
GKRJDXLQMACMIX-YVUMPBECSA-N
Compound name
tert-butyl N-[(3S,7S,10S,25S)-3,7-dibenzyl-25-carbamoyl-6-hydroxy-2,9,16,19-tetraoxo-1,4,8,15,20-pentazacyclopentacos-10-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.4425 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.44978 269.8
[M+Na]+ 788.43172 273.2
[M-H]- 764.43522 258.9
[M+NH4]+ 783.47632 266.7
[M+K]+ 804.40566 252.8
[M+H-H2O]+ 748.43976 234.2
[M+HCOO]- 810.44070 267.7
[M+CH3COO]- 824.45635 270.8
[M+Na-2H]- 786.41717 276.7
[M]+ 765.44195 278.9
[M]- 765.44305 278.9
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.