PubChemLite - 2'-nortiliacorinine (C35H34N2O5)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC(=C(C=C5)OC)C6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC

InChI

InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-5-7-29(39-2)25(13-20)24-12-19(4-6-28(24)38)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3/t26-,27-/m0/s1

InChIKey

DOUULZLWVARYRD-SVBPBHIXSA-N

Compound name

(8S,21S)-16,27-dimethoxy-22-methyl-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]+	563.25405	226.7
[M+Na]+	585.23599	226.6
[M-H]-	561.23949	221.4
[M+NH4]+	580.28059	228.6
[M+K]+	601.20993	224.5
[M+H-H2O]+	545.24403	213.6
[M+HCOO]-	607.24497	218.3
[M+CH3COO]-	621.26062	226.1
[M+Na-2H]-	583.22144	228.8
[M]+	562.24622	225.5
[M]-	562.24732	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.25405

226.7

[M+Na]+

585.23599

226.6

[M-H]-

561.23949

221.4

[M+NH4]+

580.28059

228.6

[M+K]+

601.20993

224.5

[M+H-H2O]+

545.24403

213.6

[M+HCOO]-

607.24497

218.3

[M+CH3COO]-

621.26062

226.1

[M+Na-2H]-

583.22144

228.8

[M]+

562.24622

225.5

[M]-

562.24732

225.5

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

2'-nortiliacorinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe