PubChemLite - Anacrotine (C18H25NO6)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C

InChI

InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1

InChIKey

NPYPUYCITBTPSF-TZCAYXSXSA-N

Compound name

(1S,4Z,6R,7R,16R,17R)-4-ethylidene-7,16-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-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]+	352.17546	177.7
[M+Na]+	374.15740	185.2
[M-H]-	350.16090	178.2
[M+NH4]+	369.20200	191.3
[M+K]+	390.13134	184.1
[M+H-H2O]+	334.16544	178.3
[M+HCOO]-	396.16638	187.2
[M+CH3COO]-	410.18203	205.1
[M+Na-2H]-	372.14285	175.4
[M]+	351.16763	175.6
[M]-	351.16873	175.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.17546

177.7

[M+Na]+

374.15740

185.2

[M-H]-

350.16090

178.2

[M+NH4]+

369.20200

191.3

[M+K]+

390.13134

184.1

[M+H-H2O]+

334.16544

178.3

[M+HCOO]-

396.16638

187.2

[M+CH3COO]-

410.18203

205.1

[M+Na-2H]-

372.14285

175.4

[M]+

351.16763

175.6

[M]-

351.16873

175.6

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

Anacrotine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe