CID 472290

Tert-butyl n-[(3s,7s,10s,25s)-3,7-dibenzyl-25-carbamoyl-2,5,9,16,19-pentaoxo-1,4,8,15,20-pentazacyclopentacos-10-yl]carbamate

Structural Information

Molecular Formula
C40H57N7O8
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CCC(=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/C40H57N7O8/c1-40(2,3)55-39(54)47-31-19-11-13-23-43-34(49)21-20-33(48)42-22-12-10-18-30(36(41)51)46-38(53)32(25-28-16-8-5-9-17-28)45-35(50)26-29(44-37(31)52)24-27-14-6-4-7-15-27/h4-9,14-17,29-32H,10-13,18-26H2,1-3H3,(H2,41,51)(H,42,48)(H,43,49)(H,44,52)(H,45,50)(H,46,53)(H,47,54)/t29-,30-,31-,32-/m0/s1
InChIKey
TYGOYYFSFQAFME-YDPTYEFTSA-N
Compound name
tert-butyl N-[(3S,7S,10S,25S)-3,7-dibenzyl-25-carbamoyl-2,5,9,16,19-pentaoxo-1,4,8,15,20-pentazacyclopentacos-10-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.4269 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.43418 271.1
[M+Na]+ 786.41612 274.5
[M-H]- 762.41962 260.4
[M+NH4]+ 781.46072 268.0
[M+K]+ 802.39006 253.5
[M+H-H2O]+ 746.42416 235.5
[M+HCOO]- 808.42510 269.0
[M+CH3COO]- 822.44075 273.5
[M+Na-2H]- 784.40157 277.6
[M]+ 763.42635 280.3
[M]- 763.42745 280.3
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.