PubChemLite - Trigilletine (C35H34N2O5)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7)O4)OC)OC

InChI

InChI=1S/C35H34N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,26-27,36H,10-15H2,1-3H3

InChIKey

DJAWTLHBPPQMPV-UHFFFAOYSA-N

Compound name

13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene

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]+	563.25405	212.0
[M+Na]+	585.23599	204.2
[M-H]-	561.23949	199.5
[M+NH4]+	580.28059	211.9
[M+K]+	601.20993	206.7
[M+H-H2O]+	545.24403	199.1
[M+HCOO]-	607.24497	197.1
[M+CH3COO]-	621.26062	207.6
[M+Na-2H]-	583.22144	214.2
[M]+	562.24622	210.2
[M]-	562.24732	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.25405

212.0

[M+Na]+

585.23599

204.2

[M-H]-

561.23949

199.5

[M+NH4]+

580.28059

211.9

[M+K]+

601.20993

206.7

[M+H-H2O]+

545.24403

199.1

[M+HCOO]-

607.24497

197.1

[M+CH3COO]-

621.26062

207.6

[M+Na-2H]-

583.22144

214.2

[M]+

562.24622

210.2

[M]-

562.24732

210.2

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

Trigilletine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe