Ncgc00169437-01 (C27H30O15)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=CC(=O)O2)C3=CC(=C(C=C3)O)O)C(=C1)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c1-37-12-5-16-20(13(7-19(31)40-16)11-2-3-14(29)15(30)4-11)17(6-12)41-25-23(34)22(33)21(32)18(42-25)8-38-26-24(35)27(36,9-28)10-39-26/h2-7,18,21-26,28-30,32-36H,8-10H2,1H3

InChIKey

KNCNSYQYJUBLPW-UHFFFAOYSA-N

Compound name

5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-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	233.2
[M+Na]+	617.147668	237.6
[M-H]-	593.151174	230.3
[M+NH4]+	612.192273	235.0
[M+K]+	633.121608	236.1
[M+H-H2O]+	577.155710	224.9
[M+HCOO]-	639.156651	237.0
[M+CH3COO]-	653.172301	241.0
[M+Na-2H]-	615.133116	252.1
[M]+	594.15790142	241.3
[M]-	594.15899858	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.165726

233.2

[M+Na]+

617.147668

237.6

[M-H]-

593.151174

230.3

[M+NH4]+

612.192273

235.0

[M+K]+

633.121608

236.1

[M+H-H2O]+

577.155710

224.9

[M+HCOO]-

639.156651

237.0

[M+CH3COO]-

653.172301

241.0

[M+Na-2H]-

615.133116

252.1

[M]+

594.15790142

241.3

[M]-

594.15899858

241.3

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

Ncgc00169437-01

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe