PubChemLite - 7'-o-demethylcephaeline (C27H36N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)O)OC)OC

InChI

InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22+,23-/m0/s1

InChIKey

HGQNZTBYUKKJLH-IKPGRFEGSA-N

Compound name

(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

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]+	453.27480	214.9
[M+Na]+	475.25674	218.2
[M-H]-	451.26024	215.5
[M+NH4]+	470.30134	221.6
[M+K]+	491.23068	211.2
[M+H-H2O]+	435.26478	203.5
[M+HCOO]-	497.26572	217.8
[M+CH3COO]-	511.28137	218.8
[M+Na-2H]-	473.24219	212.2
[M]+	452.26697	209.9
[M]-	452.26807	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.27480

214.9

[M+Na]+

475.25674

218.2

[M-H]-

451.26024

215.5

[M+NH4]+

470.30134

221.6

[M+K]+

491.23068

211.2

[M+H-H2O]+

435.26478

203.5

[M+HCOO]-

497.26572

217.8

[M+CH3COO]-

511.28137

218.8

[M+Na-2H]-

473.24219

212.2

[M]+

452.26697

209.9

[M]-

452.26807

209.9

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

7'-o-demethylcephaeline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe