PubChemLite - Sellowin a (C19H22O7)

Structural Information

Molecular Formula

SMILES

CC(CO)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(C[C@H]6[C@@H]([C@@]5(C(=O)O4)C)O6)C

InChI

InChI=1S/C19H22O7/c1-7(6-20)13-19-9(4-10(21)24-13)17(2)5-8-14(23-8)18(3)12(17)11(15(19)26-19)25-16(18)22/h4,7-8,11-15,20H,5-6H2,1-3H3/t7?,8-,11-,12+,13+,14-,15+,17+,18+,19+/m0/s1

InChIKey

HFEAHCITXGPGJQ-BDCUKGRPSA-N

Compound name

(1S,2R,4R,5R,10S,12S,14R,15R,18R)-5-(1-hydroxypropan-2-yl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-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]+	363.14385	180.6
[M+Na]+	385.12579	189.2
[M-H]-	361.12929	188.2
[M+NH4]+	380.17039	188.1
[M+K]+	401.09973	192.7
[M+H-H2O]+	345.13383	177.1
[M+HCOO]-	407.13477	179.9
[M+CH3COO]-	421.15042	188.4
[M+Na-2H]-	383.11124	184.7
[M]+	362.13602	191.4
[M]-	362.13712	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.14385

180.6

[M+Na]+

385.12579

189.2

[M-H]-

361.12929

188.2

[M+NH4]+

380.17039

188.1

[M+K]+

401.09973

192.7

[M+H-H2O]+

345.13383

177.1

[M+HCOO]-

407.13477

179.9

[M+CH3COO]-

421.15042

188.4

[M+Na-2H]-

383.11124

184.7

[M]+

362.13602

191.4

[M]-

362.13712

191.4

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

Sellowin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe