PubChemLite - Tiliacorinine (C36H36N2O5)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC

InChI

InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1

InChIKey

DQIJJKSVYLLDQW-NSOVKSMOSA-N

Compound name

(8S,21S)-16,27-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol

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]+	577.26973	235.2
[M+Na]+	599.25167	235.4
[M-H]-	575.25517	231.0
[M+NH4]+	594.29627	237.1
[M+K]+	615.22561	233.7
[M+H-H2O]+	559.25971	221.3
[M+HCOO]-	621.26065	227.3
[M+CH3COO]-	635.27630	234.5
[M+Na-2H]-	597.23712	235.8
[M]+	576.26190	235.5
[M]-	576.26300	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.26973

235.2

[M+Na]+

599.25167

235.4

[M-H]-

575.25517

231.0

[M+NH4]+

594.29627

237.1

[M+K]+

615.22561

233.7

[M+H-H2O]+

559.25971

221.3

[M+HCOO]-

621.26065

227.3

[M+CH3COO]-

635.27630

234.5

[M+Na-2H]-

597.23712

235.8

[M]+

576.26190

235.5

[M]-

576.26300

235.5

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

Tiliacorinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe