CID 495908

Nsc672655

Structural Information

Molecular Formula
C54H72N8O9
SMILES
CC(C1C(=O)NC(C(=O)NC2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCNC(=O)OC(C)(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)OC(C)(C)C
InChI
InChI=1S/C54H72N8O9/c1-33(70-53(2,3)4)45-51(68)61-43(30-35-21-12-9-13-22-35)48(65)57-40-27-18-24-38(40)46(63)59-42(29-34-19-10-8-11-20-34)49(66)60-44(31-36-32-56-39-25-15-14-23-37(36)39)50(67)58-41(47(64)62-45)26-16-17-28-55-52(69)71-54(5,6)7/h8-15,19-23,25,32-33,38,40-45,56H,16-18,24,26-31H2,1-7H3,(H,55,69)(H,57,65)(H,58,67)(H,59,63)(H,60,66)(H,61,68)(H,62,64)
InChIKey
WOCKAIWAPUEIJF-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-[4,16-dibenzyl-13-(1H-indol-3-ylmethyl)-7-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3,6,9,12,15,18-hexaoxo-2,5,8,11,14,17-hexazabicyclo[17.3.0]docosan-10-yl]butyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

976.54224 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.54952 293.4
[M+Na]+ 999.53146 301.1
[M-H]- 975.53496 284.9
[M+NH4]+ 994.57606 292.3
[M+K]+ 1015.5054 281.8
[M+H-H2O]+ 959.53950 261.1
[M+HCOO]- 1021.5404 292.6
[M+CH3COO]- 1035.5561 295.0
[M+Na-2H]- 997.51691 289.6
[M]+ 976.54169 307.7
[M]- 976.54279 307.7
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.