CID 472294

Tert-butyl n-[(7s,10s,14s,17s)-10,14-dibenzyl-7-carbamoyl-13-hydroxy-5,9,16,19-tetraoxo-1,4,8,11,15-pentazacyclononadec-17-yl]carbamate

Structural Information

Molecular Formula
C34H47N7O8
SMILES
CC(C)(C)OC(=O)N[C@H]1CC(=O)NCCNC(=O)C[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/C34H47N7O8/c1-34(2,3)49-33(48)41-26-19-29(44)37-15-14-36-28(43)18-24(30(35)45)40-31(46)25(17-22-12-8-5-9-13-22)38-20-27(42)23(39-32(26)47)16-21-10-6-4-7-11-21/h4-13,23-27,38,42H,14-20H2,1-3H3,(H2,35,45)(H,36,43)(H,37,44)(H,39,47)(H,40,46)(H,41,48)/t23-,24-,25-,26-,27?/m0/s1
InChIKey
MZTBYOBOWCSNOP-ZEXZQHGTSA-N
Compound name
tert-butyl N-[(7S,10S,14S,17S)-10,14-dibenzyl-7-carbamoyl-13-hydroxy-5,9,16,19-tetraoxo-1,4,8,11,15-pentazacyclononadec-17-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.34863 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.35591 258.7
[M+Na]+ 704.33785 262.2
[M-H]- 680.34135 247.6
[M+NH4]+ 699.38245 255.8
[M+K]+ 720.31179 242.5
[M+H-H2O]+ 664.34589 226.5
[M+HCOO]- 726.34683 257.1
[M+CH3COO]- 740.36248 261.6
[M+Na-2H]- 702.32330 265.2
[M]+ 681.34808 267.7
[M]- 681.34918 267.7
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.