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]+ 764.434176 271.1
[M+Na]+ 786.416118 274.5
[M-H]- 762.419624 260.4
[M+NH4]+ 781.460723 268.0
[M+K]+ 802.390058 253.5
[M+H-H2O]+ 746.424160 235.5
[M+HCOO]- 808.425101 269.0
[M+CH3COO]- 822.440751 273.5
[M+Na-2H]- 784.401566 277.6
[M]+ 763.42635142 280.3
[M]- 763.42744858 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.