PubChemLite - (13s,14r)-1,13-dihydroxy-n-methylcanadine (C21H24NO6)

Structural Information

Molecular Formula

SMILES

C[N+]12CCC3=CC4=C(C(=C3[C@@H]1[C@H](C5=C(C2)C(=C(C=C5)OC)OC)O)O)OCO4

InChI

InChI=1S/C21H23NO6/c1-22-7-6-11-8-15-21(28-10-27-15)19(24)16(11)17(22)18(23)12-4-5-14(25-2)20(26-3)13(12)9-22/h4-5,8,17-18,23H,6-7,9-10H2,1-3H3/p+1/t17-,18+,22?/m1/s1

InChIKey

NEHFHOHLVOGDCL-HVHHGIHYSA-O

Compound name

(1R,21S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene-3,21-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]+	387.16765	188.3
[M+Na]+	409.14959	196.7
[M-H]-	385.15309	193.1
[M+NH4]+	404.19419	202.5
[M+K]+	425.12353	188.7
[M+H-H2O]+	369.15763	183.1
[M+HCOO]-	431.15857	196.3
[M+CH3COO]-	445.17422	212.2
[M+Na-2H]-	407.13504	194.7
[M]+	386.15982	190.3
[M]-	386.16092	190.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.16765

188.3

[M+Na]+

409.14959

196.7

[M-H]-

385.15309

193.1

[M+NH4]+

404.19419

202.5

[M+K]+

425.12353

188.7

[M+H-H2O]+

369.15763

183.1

[M+HCOO]-

431.15857

196.3

[M+CH3COO]-

445.17422

212.2

[M+Na-2H]-

407.13504

194.7

[M]+

386.15982

190.3

[M]-

386.16092

190.3

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

(13s,14r)-1,13-dihydroxy-n-methylcanadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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