Ns00030622 (C32H48O9)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC34COC(OC3(C2)CCC5C4CCC6(C5(CCC6C7=CC(=O)OC7)O)C)(C)C)O)O

InChI

InChI=1S/C32H48O9/c1-18-27(35)24(33)14-26(39-18)40-20-5-10-30-17-38-28(2,3)41-31(30,15-20)11-7-23-22(30)6-9-29(4)21(8-12-32(23,29)36)19-13-25(34)37-16-19/h13,18,20-24,26-27,33,35-36H,5-12,14-17H2,1-4H3

InChIKey

MNWYUTSRDLJKPG-UHFFFAOYSA-N

Compound name

3-[20-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-5,15,15-trimethyl-14,16-dioxapentacyclo[11.4.4.01,13.02,10.05,9]henicosan-6-yl]-2H-furan-5-one

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]+	577.337106	229.3
[M+Na]+	599.319048	231.7
[M-H]-	575.322554	238.6
[M+NH4]+	594.363653	240.8
[M+K]+	615.292988	232.4
[M+H-H2O]+	559.327090	222.7
[M+HCOO]-	621.328031	222.5
[M+CH3COO]-	635.343681	233.0
[M+Na-2H]-	597.304496	225.3
[M]+	576.32928142	224.1
[M]-	576.33037858	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.337106

229.3

[M+Na]+

599.319048

231.7

[M-H]-

575.322554

238.6

[M+NH4]+

594.363653

240.8

[M+K]+

615.292988

232.4

[M+H-H2O]+

559.327090

222.7

[M+HCOO]-

621.328031

222.5

[M+CH3COO]-

635.343681

233.0

[M+Na-2H]-

597.304496

225.3

[M]+

576.32928142

224.1

[M]-

576.33037858

224.1

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

Ns00030622

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe