PubChemLite - Echimidine n-oxide (C20H31NO8)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]

InChI

InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-,21?/m0/s1

InChIKey

KDJGEXAPDZNXSD-KCFAIRMISA-N

Compound name

[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

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]+	414.21224	196.8
[M+Na]+	436.19418	198.3
[M-H]-	412.19768	193.9
[M+NH4]+	431.23878	209.2
[M+K]+	452.16812	192.4
[M+H-H2O]+	396.20222	199.3
[M+HCOO]-	458.20316	204.1
[M+CH3COO]-	472.21881	204.5
[M+Na-2H]-	434.17963	198.2
[M]+	413.20441	195.1
[M]-	413.20551	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.21224

196.8

[M+Na]+

436.19418

198.3

[M-H]-

412.19768

193.9

[M+NH4]+

431.23878

209.2

[M+K]+

452.16812

192.4

[M+H-H2O]+

396.20222

199.3

[M+HCOO]-

458.20316

204.1

[M+CH3COO]-

472.21881

204.5

[M+Na-2H]-

434.17963

198.2

[M]+

413.20441

195.1

[M]-

413.20551

195.1

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

Echimidine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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