PubChemLite - Dehydroretrorsine (C18H23NO6)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O)C

InChI

InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,6,11,14,20,23H,5,7-10H2,1-2H3/b12-3-/t11-,14-,18-/m1/s1

InChIKey

HEVMYCOMWSDUCL-UQLKVITLSA-N

Compound name

(1R,4Z,6R,7S)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-diene-3,8-dione

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]+	350.15981	177.8
[M+Na]+	372.14175	185.4
[M+NH4]+	367.18635	183.2
[M+K]+	388.11569	184.1
[M-H]-	348.14525	178.5
[M+Na-2H]-	370.12720	175.8
[M]+	349.15198	178.5
[M]-	349.15308	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.15981

177.8

[M+Na]+

372.14175

185.4

[M+NH4]+

367.18635

183.2

[M+K]+

388.11569

184.1

[M-H]-

348.14525

178.5

[M+Na-2H]-

370.12720

175.8

[M]+

349.15198

178.5

[M]-

349.15308

178.5

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

Dehydroretrorsine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe