PubChemLite - Lasiokaurin (C22H30O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CCC([C@@H]2[C@@]13COC([C@H]2O)([C@]45[C@H]3CC[C@H](C4O)C(=C)C5=O)O)(C)C

InChI

InChI=1S/C22H30O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-15,17-18,25-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,17?,18-,20+,21-,22?/m0/s1

InChIKey

DJQLJZNVICMJRV-NJLSPPANSA-N

Compound name

[(1S,2S,5S,8R,10S,11R,15S)-9,10,18-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate

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]+	407.20644	188.2
[M+Na]+	429.18838	192.6
[M-H]-	405.19188	185.5
[M+NH4]+	424.23298	210.4
[M+K]+	445.16232	189.0
[M+H-H2O]+	389.19642	182.2
[M+HCOO]-	451.19736	184.2
[M+CH3COO]-	465.21301	194.1
[M+Na-2H]-	427.17383	192.5
[M]+	406.19861	188.9
[M]-	406.19971	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.20644

188.2

[M+Na]+

429.18838

192.6

[M-H]-

405.19188

185.5

[M+NH4]+

424.23298

210.4

[M+K]+

445.16232

189.0

[M+H-H2O]+

389.19642

182.2

[M+HCOO]-

451.19736

184.2

[M+CH3COO]-

465.21301

194.1

[M+Na-2H]-

427.17383

192.5

[M]+

406.19861

188.9

[M]-

406.19971

188.9

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

Lasiokaurin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe