PubChemLite - Thalicberin (C37H40N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C=C7O3)OC)OC)O)OC

InChI

InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-32(41-3)20-27(24)28(38)16-22-6-9-25(10-7-22)44-31-18-23(8-11-30(31)40)17-29-36-26(13-15-39(29)2)37(43-5)35(42-4)21-34(36)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1

InChIKey

LHHQCRRWQAFSJM-VMPREFPWSA-N

Compound name

(3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-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]+	609.29592	229.5
[M+Na]+	631.27786	218.9
[M-H]-	607.28136	211.5
[M+NH4]+	626.32246	224.9
[M+K]+	647.25180	224.0
[M+H-H2O]+	591.28590	221.3
[M+HCOO]-	653.28684	213.1
[M+CH3COO]-	667.30249	222.0
[M+Na-2H]-	629.26331	228.2
[M]+	608.28809	226.3
[M]-	608.28919	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.29592

229.5

[M+Na]+

631.27786

218.9

[M-H]-

607.28136

211.5

[M+NH4]+

626.32246

224.9

[M+K]+

647.25180

224.0

[M+H-H2O]+

591.28590

221.3

[M+HCOO]-

653.28684

213.1

[M+CH3COO]-

667.30249

222.0

[M+Na-2H]-

629.26331

228.2

[M]+

608.28809

226.3

[M]-

608.28919

226.3

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

Thalicberin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe