Picrotin (C15H18O7)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O

InChI

InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1

InChIKey

RYEFFICCPKWYML-QCGISDTRSA-N

Compound name

(1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-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]+	311.112536	159.1
[M+Na]+	333.094478	170.5
[M-H]-	309.097984	164.6
[M+NH4]+	328.139083	178.9
[M+K]+	349.068418	169.6
[M+H-H2O]+	293.102520	161.5
[M+HCOO]-	355.103461	164.9
[M+CH3COO]-	369.119111	171.0
[M+Na-2H]-	331.079926	167.1
[M]+	310.10471142	169.1
[M]-	310.10580858	169.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.112536

159.1

[M+Na]+

333.094478

170.5

[M-H]-

309.097984

164.6

[M+NH4]+

328.139083

178.9

[M+K]+

349.068418

169.6

[M+H-H2O]+

293.102520

161.5

[M+HCOO]-

355.103461

164.9

[M+CH3COO]-

369.119111

171.0

[M+Na-2H]-

331.079926

167.1

[M]+

310.10471142

169.1

[M]-

310.10580858

169.1

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

Picrotin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe