PubChemLite - (2s,2''s,3s,3''r,4s)-3,4',5,7-tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan (C30H24O10)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O

InChI

InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2

InChIKey

LQRHGTVFFPMWCG-UHFFFAOYSA-N

Compound name

5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

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]+	545.14424	226.0
[M+Na]+	567.12618	232.1
[M-H]-	543.12968	231.3
[M+NH4]+	562.17078	228.1
[M+K]+	583.10012	232.7
[M+H-H2O]+	527.13422	213.9
[M+HCOO]-	589.13516	224.1
[M+CH3COO]-	603.15081	230.0
[M+Na-2H]-	565.11163	229.2
[M]+	544.13641	227.0
[M]-	544.13751	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.14424

226.0

[M+Na]+

567.12618

232.1

[M-H]-

543.12968

231.3

[M+NH4]+

562.17078

228.1

[M+K]+

583.10012

232.7

[M+H-H2O]+

527.13422

213.9

[M+HCOO]-

589.13516

224.1

[M+CH3COO]-

603.15081

230.0

[M+Na-2H]-

565.11163

229.2

[M]+

544.13641

227.0

[M]-

544.13751

227.0

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

(2s,2''s,3s,3''r,4s)-3,4',5,7-tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe