Parsonsine (C22H33NO8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)O

InChI

InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1

InChIKey

MPPSDVYCCOJJIB-QCNRXRGQSA-N

Compound name

(1R,4S,8R,9S,19R)-4,9-dihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione

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]+	440.227876	197.5
[M+Na]+	462.209818	202.9
[M-H]-	438.213324	198.7
[M+NH4]+	457.254423	207.5
[M+K]+	478.183758	204.7
[M+H-H2O]+	422.217860	199.7
[M+HCOO]-	484.218801	202.0
[M+CH3COO]-	498.234451	222.5
[M+Na-2H]-	460.195266	193.9
[M]+	439.22005142	197.4
[M]-	439.22114858	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.227876

197.5

[M+Na]+

462.209818

202.9

[M-H]-

438.213324

198.7

[M+NH4]+

457.254423

207.5

[M+K]+

478.183758

204.7

[M+H-H2O]+

422.217860

199.7

[M+HCOO]-

484.218801

202.0

[M+CH3COO]-

498.234451

222.5

[M+Na-2H]-

460.195266

193.9

[M]+

439.22005142

197.4

[M]-

439.22114858

197.4

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

Parsonsine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe