CID 472291

Tert-butyl n-[(3s,7s,10s,26s)-3,7-dibenzyl-26-carbamoyl-2,5,9,16,20-pentaoxo-1,4,8,15,21-pentazacyclohexacos-10-yl]carbamate

Structural Information

Molecular Formula
C41H59N7O8
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C41H59N7O8/c1-41(2,3)56-40(55)48-32-20-11-13-24-44-35(50)22-14-21-34(49)43-23-12-10-19-31(37(42)52)47-39(54)33(26-29-17-8-5-9-18-29)46-36(51)27-30(45-38(32)53)25-28-15-6-4-7-16-28/h4-9,15-18,30-33H,10-14,19-27H2,1-3H3,(H2,42,52)(H,43,49)(H,44,50)(H,45,53)(H,46,51)(H,47,54)(H,48,55)/t30-,31-,32-,33-/m0/s1
InChIKey
ZVAFBQUQALVIFN-YRCZKMHPSA-N
Compound name
tert-butyl N-[(3S,7S,10S,26S)-3,7-dibenzyl-26-carbamoyl-2,5,9,16,20-pentaoxo-1,4,8,15,21-pentazacyclohexacos-10-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.4425 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.44978 273.0
[M+Na]+ 800.43172 276.4
[M-H]- 776.43522 262.4
[M+NH4]+ 795.47632 269.8
[M+K]+ 816.40566 255.3
[M+H-H2O]+ 760.43976 236.8
[M+HCOO]- 822.44070 270.8
[M+CH3COO]- 836.45635 273.8
[M+Na-2H]- 798.41717 279.6
[M]+ 777.44195 282.2
[M]- 777.44305 282.2
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.