PubChemLite - Echimidine (C20H31NO7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O

InChI

InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(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-/m0/s1

InChIKey

HRSGCYGUWHGOPY-LYHHMGRNSA-N

Compound name

[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-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]+	398.21733	189.6
[M+Na]+	420.19927	190.8
[M+NH4]+	415.24387	190.8
[M+K]+	436.17321	196.2
[M-H]-	396.20277	182.9
[M+Na-2H]-	418.18472	184.9
[M]+	397.20950	187.0
[M]-	397.21060	187.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.21733

189.6

[M+Na]+

420.19927

190.8

[M+NH4]+

415.24387

190.8

[M+K]+

436.17321

196.2

[M-H]-

396.20277

182.9

[M+Na-2H]-

418.18472

184.9

[M]+

397.20950

187.0

[M]-

397.21060

187.0

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

Echimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe