Peumoside (C27H30O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(C=CC(=C2)C3=C(C(=O)C4=C(C=C(C=C4O3)OC)O)OC5C(C(C(CO5)O)O)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c1-9-18(31)21(34)23(36)27(39-9)41-15-5-10(3-4-12(15)28)24-25(42-26-22(35)19(32)14(30)8-38-26)20(33)17-13(29)6-11(37-2)7-16(17)40-24/h3-7,9,14,18-19,21-23,26-32,34-36H,8H2,1-2H3

InChIKey

LFJUOZMJVFOFOV-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]-7-methoxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-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]+	595.165726	236.0
[M+Na]+	617.147668	239.9
[M-H]-	593.151174	231.6
[M+NH4]+	612.192273	237.4
[M+K]+	633.121608	235.4
[M+H-H2O]+	577.155710	228.6
[M+HCOO]-	639.156651	239.4
[M+CH3COO]-	653.172301	243.4
[M+Na-2H]-	615.133116	258.9
[M]+	594.15790142	245.6
[M]-	594.15899858	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.165726

236.0

[M+Na]+

617.147668

239.9

[M-H]-

593.151174

231.6

[M+NH4]+

612.192273

237.4

[M+K]+

633.121608

235.4

[M+H-H2O]+

577.155710

228.6

[M+HCOO]-

639.156651

239.4

[M+CH3COO]-

653.172301

243.4

[M+Na-2H]-

615.133116

258.9

[M]+

594.15790142

245.6

[M]-

594.15899858

245.6

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

Peumoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe