PubChemLite - Trichodesmine (C18H27NO6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

InChI

InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1

InChIKey

SOODLZHDDSGRKL-FOOXYVKASA-N

Compound name

(1R,4R,5R,6R,16R)-5,6-dihydroxy-5,6-dimethyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-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]+	354.19112	178.2
[M+Na]+	376.17306	184.5
[M+NH4]+	371.21766	185.0
[M+K]+	392.14700	182.6
[M-H]-	352.17656	178.4
[M+Na-2H]-	374.15851	176.7
[M]+	353.18329	178.7
[M]-	353.18439	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.19112

178.2

[M+Na]+

376.17306

184.5

[M+NH4]+

371.21766

185.0

[M+K]+

392.14700

182.6

[M-H]-

352.17656

178.4

[M+Na-2H]-

374.15851

176.7

[M]+

353.18329

178.7

[M]-

353.18439

178.7

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

Trichodesmine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe