CID 495913

Nsc672670

Structural Information

Molecular Formula
C46H62N6O8
SMILES
CC(C)CC1C(=O)NCCC(C(=O)NC(C(=O)NC(NC1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)NC(=O)C(CC4=CC=C(C=C4)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H62N6O8/c1-29(2)25-34-39(53)47-24-23-35(48-42(56)37(50-44(58)60-46(6,7)8)27-32-19-21-33(22-20-32)59-45(3,4)5)41(55)49-36(26-30-15-11-9-12-16-30)43(57)52-38(51-40(34)54)28-31-17-13-10-14-18-31/h9-22,29,34-38H,23-28H2,1-8H3,(H,47,53)(H,48,56)(H,49,55)(H,50,58)(H,51,54)(H,52,57)
InChIKey
FIFDQVYEDNVCBA-UHFFFAOYSA-N
Compound name
tert-butyl N-[1-[[2,5-dibenzyl-13-(2-methylpropyl)-4,7,12,14-tetraoxo-1,3,6,11-tetrazacyclotetradec-8-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

826.4629 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.47018 290.0
[M+Na]+ 849.45212 296.6
[M-H]- 825.45562 284.8
[M+NH4]+ 844.49672 289.7
[M+K]+ 865.42606 272.7
[M+H-H2O]+ 809.46016 258.6
[M+HCOO]- 871.46110 290.4
[M+CH3COO]- 885.47675 295.6
[M+Na-2H]- 847.43757 302.3
[M]+ 826.46235 310.5
[M]- 826.46345 310.5
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.