Hemistepsin (C19H22O6)

Structural Information

Molecular Formula

SMILES

C=C1C[C@H]2[C@H]([C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C(=C)CO)C(=C)C(=O)O2

InChI

InChI=1S/C19H22O6/c1-8-5-14-16(11(4)19(23)24-14)17(25-18(22)9(2)7-20)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1

InChIKey

IPZJSGMDGJTDNK-NQLMQOPMSA-N

Compound name

[(3aS,5aR,7S,8aR,9R,9aR)-7-hydroxy-1,5,8-trimethylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-9-yl] 2-(hydroxymethyl)prop-2-enoate

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]+	347.148906	178.1
[M+Na]+	369.130848	182.9
[M-H]-	345.134354	182.6
[M+NH4]+	364.175453	193.6
[M+K]+	385.104788	182.1
[M+H-H2O]+	329.138890	176.2
[M+HCOO]-	391.139831	188.9
[M+CH3COO]-	405.155481	212.1
[M+Na-2H]-	367.116296	172.0
[M]+	346.14108142	173.3
[M]-	346.14217858	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.148906

178.1

[M+Na]+

369.130848

182.9

[M-H]-

345.134354

182.6

[M+NH4]+

364.175453

193.6

[M+K]+

385.104788

182.1

[M+H-H2O]+

329.138890

176.2

[M+HCOO]-

391.139831

188.9

[M+CH3COO]-

405.155481

212.1

[M+Na-2H]-

367.116296

172.0

[M]+

346.14108142

173.3

[M]-

346.14217858

173.3

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

Hemistepsin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe