PubChemLite - 26048-05-5 (C45H57N3O9)

Structural Information

Molecular Formula

SMILES

CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C

InChI

InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3

InChIKey

GYSCAQFHASJXRS-UHFFFAOYSA-N

Compound name

3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	784.41678	276.5
[M+Na]+	806.39872	287.5
[M+NH4]+	801.44332	273.6
[M+K]+	822.37266	290.4
[M-H]-	782.40222	285.0
[M+Na-2H]-	804.38417	303.6
[M]+	783.40895	279.8
[M]-	783.41005	279.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.41678

276.5

[M+Na]+

806.39872

287.5

[M+NH4]+

801.44332

273.6

[M+K]+

822.37266

290.4

[M-H]-

782.40222

285.0

[M+Na-2H]-

804.38417

303.6

[M]+

783.40895

279.8

[M]-

783.41005

279.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

26048-05-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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