CID 472289

Tert-butyl n-[(3s,10s,24s)-3,7-dibenzyl-24-carbamoyl-2,5,9,16,18-pentaoxo-1,4,8,15,19-pentazacyclotetracos-10-yl]carbamate

Structural Information

Molecular Formula
C39H55N7O8
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)CC(NC1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C39H55N7O8/c1-39(2,3)54-38(53)46-30-19-11-13-21-42-33(48)25-32(47)41-20-12-10-18-29(35(40)50)45-37(52)31(23-27-16-8-5-9-17-27)44-34(49)24-28(43-36(30)51)22-26-14-6-4-7-15-26/h4-9,14-17,28-31H,10-13,18-25H2,1-3H3,(H2,40,50)(H,41,47)(H,42,48)(H,43,51)(H,44,49)(H,45,52)(H,46,53)/t28?,29-,30-,31-/m0/s1
InChIKey
XERODUVEYGLEJV-BQFSGGQZSA-N
Compound name
tert-butyl N-[(3S,10S,24S)-3,7-dibenzyl-24-carbamoyl-2,5,9,16,18-pentaoxo-1,4,8,15,19-pentazacyclotetracos-10-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.4112 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.41848 269.2
[M+Na]+ 772.40042 272.6
[M-H]- 748.40392 258.5
[M+NH4]+ 767.44502 266.1
[M+K]+ 788.37436 251.7
[M+H-H2O]+ 732.40846 234.1
[M+HCOO]- 794.40940 267.2
[M+CH3COO]- 808.42505 271.7
[M+Na-2H]- 770.38587 275.6
[M]+ 749.41065 278.4
[M]- 749.41175 278.4
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.