PubChemLite - Rotundine (C21H25NO4)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

InChI

InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1

InChIKey

AEQDJSLRWYMAQI-KRWDZBQOSA-N

Compound name

(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

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]+	356.18562	185.2
[M+Na]+	378.16756	199.9
[M+NH4]+	373.21216	194.0
[M+K]+	394.14150	191.4
[M-H]-	354.17106	188.8
[M+Na-2H]-	376.15301	188.8
[M]+	355.17779	188.5
[M]-	355.17889	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.18562

185.2

[M+Na]+

378.16756

199.9

[M+NH4]+

373.21216

194.0

[M+K]+

394.14150

191.4

[M-H]-

354.17106

188.8

[M+Na-2H]-

376.15301

188.8

[M]+

355.17779

188.5

[M]-

355.17889

188.5

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

Rotundine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe