PubChemLite - Thalictropine (C40H46N2O8)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC)O)OC

InChI

InChI=1S/C40H46N2O8/c1-41-11-9-22-15-31(44-3)33(46-5)19-26(22)28(41)14-25-18-32(45-4)35(48-7)21-30(25)50-36-17-24-13-29-38-23(10-12-42(29)2)16-37(49-8)40(43)39(38)27(24)20-34(36)47-6/h15-21,28-29,43H,9-14H2,1-8H3

InChIKey

DRACRVAKPKYPSB-UHFFFAOYSA-N

Compound name

9-[2-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-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]+	683.33272	276.2
[M+Na]+	705.31466	279.0
[M-H]-	681.31816	282.3
[M+NH4]+	700.35926	274.8
[M+K]+	721.28860	276.5
[M+H-H2O]+	665.32270	258.6
[M+HCOO]-	727.32364	278.2
[M+CH3COO]-	741.33929	277.1
[M+Na-2H]-	703.30011	270.2
[M]+	682.32489	283.8
[M]-	682.32599	283.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.33272

276.2

[M+Na]+

705.31466

279.0

[M-H]-

681.31816

282.3

[M+NH4]+

700.35926

274.8

[M+K]+

721.28860

276.5

[M+H-H2O]+

665.32270

258.6

[M+HCOO]-

727.32364

278.2

[M+CH3COO]-

741.33929

277.1

[M+Na-2H]-

703.30011

270.2

[M]+

682.32489

283.8

[M]-

682.32599

283.8

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

Thalictropine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe