Hypothemycin (C19H22O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1C/C=C\C(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O

InChI

InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1

InChIKey

SSNQAUBBJYCSMY-KNTMUCJRSA-N

Compound name

(2R,4R,6S,7S,9Z,12S)-6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-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]+	379.138746	178.6
[M+Na]+	401.120688	188.7
[M-H]-	377.124194	181.9
[M+NH4]+	396.165293	181.8
[M+K]+	417.094628	188.0
[M+H-H2O]+	361.128730	177.2
[M+HCOO]-	423.129671	189.4
[M+CH3COO]-	437.145321	211.6
[M+Na-2H]-	399.106136	180.1
[M]+	378.13092142	182.4
[M]-	378.13201858	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.138746

178.6

[M+Na]+

401.120688

188.7

[M-H]-

377.124194

181.9

[M+NH4]+

396.165293

181.8

[M+K]+

417.094628

188.0

[M+H-H2O]+

361.128730

177.2

[M+HCOO]-

423.129671

189.4

[M+CH3COO]-

437.145321

211.6

[M+Na-2H]-

399.106136

180.1

[M]+

378.13092142

182.4

[M]-

378.13201858

182.4

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

Hypothemycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe