PubChemLite - Corpaine (C20H19NO6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C(C=C2[C@@]13[C@H](C4=C(C3=O)C=CC5=C4OCO5)O)O)OC

InChI

InChI=1S/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,19,22,24H,5-6,9H2,1-2H3/t19-,20+/m0/s1

InChIKey

NVOAXRBBRLDXSC-VQTJNVASSA-N

Compound name

(1S,8'S)-7,8'-dihydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one

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]+	370.12853	182.7
[M+Na]+	392.11047	193.1
[M-H]-	368.11397	189.7
[M+NH4]+	387.15507	199.1
[M+K]+	408.08441	190.3
[M+H-H2O]+	352.11851	177.3
[M+HCOO]-	414.11945	194.6
[M+CH3COO]-	428.13510	193.5
[M+Na-2H]-	390.09592	184.3
[M]+	369.12070	186.1
[M]-	369.12180	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.12853

182.7

[M+Na]+

392.11047

193.1

[M-H]-

368.11397

189.7

[M+NH4]+

387.15507

199.1

[M+K]+

408.08441

190.3

[M+H-H2O]+

352.11851

177.3

[M+HCOO]-

414.11945

194.6

[M+CH3COO]-

428.13510

193.5

[M+Na-2H]-

390.09592

184.3

[M]+

369.12070

186.1

[M]-

369.12180

186.1

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

Corpaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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