PubChemLite - Aromoline (C36H38N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)O)OC

InChI

InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1

InChIKey

LFFQVHXIFJLJSP-IZLXSDGUSA-N

Compound name

(1R,14S)-20,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol

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]+	595.28028	235.1
[M+Na]+	617.26222	228.7
[M-H]-	593.26572	221.7
[M+NH4]+	612.30682	234.4
[M+K]+	633.23616	230.9
[M+H-H2O]+	577.27026	224.8
[M+HCOO]-	639.27120	220.8
[M+CH3COO]-	653.28685	230.2
[M+Na-2H]-	615.24767	235.9
[M]+	594.27245	235.0
[M]-	594.27355	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.28028

235.1

[M+Na]+

617.26222

228.7

[M-H]-

593.26572

221.7

[M+NH4]+

612.30682

234.4

[M+K]+

633.23616

230.9

[M+H-H2O]+

577.27026

224.8

[M+HCOO]-

639.27120

220.8

[M+CH3COO]-

653.28685

230.2

[M+Na-2H]-

615.24767

235.9

[M]+

594.27245

235.0

[M]-

594.27355

235.0

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

Aromoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe