CID 3010885

(3s,6r,9s,12r,15s,18r)-3,9,15-tribenzyl-6,12-diisopropyl-4,10-dimethyl-18-sec-butyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Structural Information

Molecular Formula
C45H57N3O9
SMILES
CCC(C)[C@@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4
InChI
InChI=1S/C45H57N3O9/c1-9-30(6)39-40(49)46-34(25-31-19-13-10-14-20-31)43(52)55-37(28(2)3)41(50)47(7)35(26-32-21-15-11-16-22-32)44(53)56-38(29(4)5)42(51)48(8)36(45(54)57-39)27-33-23-17-12-18-24-33/h10-24,28-30,34-39H,9,25-27H2,1-8H3,(H,46,49)/t30?,34-,35-,36-,37+,38+,39+/m0/s1
InChIKey
KOBTWENIARJWMP-ICLKNCBESA-N
Compound name
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-18-butan-2-yl-4,10-dimethyl-6,12-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

783.4095 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.41678 286.5
[M+Na]+ 806.39872 286.6
[M-H]- 782.40222 294.1
[M+NH4]+ 801.44332 268.8
[M+K]+ 822.37266 286.2
[M+H-H2O]+ 766.40676 276.8
[M+HCOO]- 828.40770 283.9
[M+CH3COO]- 842.42335 294.1
[M+Na-2H]- 804.38417 269.7
[M]+ 783.40895 284.0
[M]- 783.41005 284.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.