PubChemLite - Rhynchophylline (C22H28N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O

InChI

InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1

InChIKey

DAXYUDFNWXHGBE-KAXDATADSA-N

Compound name

methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate

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]+	385.21218	195.9
[M+Na]+	407.19412	200.9
[M-H]-	383.19762	198.5
[M+NH4]+	402.23872	211.9
[M+K]+	423.16806	195.7
[M+H-H2O]+	367.20216	188.7
[M+HCOO]-	429.20310	206.3
[M+CH3COO]-	443.21875	217.0
[M+Na-2H]-	405.17957	191.5
[M]+	384.20435	193.7
[M]-	384.20545	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.21218

195.9

[M+Na]+

407.19412

200.9

[M-H]-

383.19762

198.5

[M+NH4]+

402.23872

211.9

[M+K]+

423.16806

195.7

[M+H-H2O]+

367.20216

188.7

[M+HCOO]-

429.20310

206.3

[M+CH3COO]-

443.21875

217.0

[M+Na-2H]-

405.17957

191.5

[M]+

384.20435

193.7

[M]-

384.20545

193.7

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

Rhynchophylline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe