Hydroxysenkirkine (C19H28NO7)

Structural Information

Molecular Formula

SMILES

C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@]2([C@@H](CC3)OC1=O)O)C)(CO)O)C

InChI

InChI=1S/C19H28NO7/c1-4-13-9-12(2)18(24,11-21)17(23)26-10-14-5-7-20(3)8-6-15(19(14,20)25)27-16(13)22/h4-5,12,15,21,24-25H,6-11H2,1-3H3/q+1/b13-4-/t12-,15-,18-,19+,20+/m1/s1

InChIKey

CRWHRMSWJOLABX-OIMJGDGPSA-N

Compound name

(1R,4Z,6R,7S,14R,17S)-4-ethylidene-7,17-dihydroxy-7-(hydroxymethyl)-6,14-dimethyl-2,9-dioxa-14-azoniatricyclo[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]+	383.193856	180.7
[M+Na]+	405.175798	188.1
[M-H]-	381.179304	180.1
[M+NH4]+	400.220403	195.9
[M+K]+	421.149738	181.2
[M+H-H2O]+	365.183840	184.9
[M+HCOO]-	427.184781	188.0
[M+CH3COO]-	441.200431	198.6
[M+Na-2H]-	403.161246	184.7
[M]+	382.18603142	177.5
[M]-	382.18712858	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.193856

180.7

[M+Na]+

405.175798

188.1

[M-H]-

381.179304

180.1

[M+NH4]+

400.220403

195.9

[M+K]+

421.149738

181.2

[M+H-H2O]+

365.183840

184.9

[M+HCOO]-

427.184781

188.0

[M+CH3COO]-

441.200431

198.6

[M+Na-2H]-

403.161246

184.7

[M]+

382.18603142

177.5

[M]-

382.18712858

177.5

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

Hydroxysenkirkine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe