PubChemLite - 6-hydroxysandoricin (C31H40O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CC2C(=C)C3(C1(C(OC(=O)C3O)C4=COC=C4)C)OC5C2(C(C(C(C5)OC(=O)C)(C)C)C(C(=O)OC)O)C

InChI

InChI=1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3

InChIKey

NKHYHRMLCJNKHW-UHFFFAOYSA-N

Compound name

methyl 2-[5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate

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]+	605.25923	226.9
[M+Na]+	627.24117	230.4
[M-H]-	603.24467	231.9
[M+NH4]+	622.28577	236.3
[M+K]+	643.21511	235.0
[M+H-H2O]+	587.24921	223.7
[M+HCOO]-	649.25015	224.2
[M+CH3COO]-	663.26580	263.1
[M+Na-2H]-	625.22662	249.0
[M]+	604.25140	233.7
[M]-	604.25250	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.25923

226.9

[M+Na]+

627.24117

230.4

[M-H]-

603.24467

231.9

[M+NH4]+

622.28577

236.3

[M+K]+

643.21511

235.0

[M+H-H2O]+

587.24921

223.7

[M+HCOO]-

649.25015

224.2

[M+CH3COO]-

663.26580

263.1

[M+Na-2H]-

625.22662

249.0

[M]+

604.25140

233.7

[M]-

604.25250

233.7

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

6-hydroxysandoricin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe