PubChemLite - (1s,13s)-6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one (C30H20O10)

Structural Information

Molecular Formula

SMILES

C1[C@H]2C3=C(C=C(C=C3O[C@@]1(OC4=C2C5=C(C(=C4)O)C(=O)C(=C(O5)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O)O

InChI

InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)28-27(37)26(36)25-20(35)11-22-24(29(25)38-28)18-12-30(40-22,14-3-7-16(32)8-4-14)39-21-10-17(33)9-19(34)23(18)21/h1-11,18,31-35,37H,12H2/t18-,30-/m0/s1

InChIKey

PILGQGCHRRYASY-PBYQXAPXSA-N

Compound name

(1S,13S)-6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-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]+	541.11293	225.8
[M+Na]+	563.09487	234.3
[M-H]-	539.09837	233.2
[M+NH4]+	558.13947	228.7
[M+K]+	579.06881	234.9
[M+H-H2O]+	523.10291	212.9
[M+HCOO]-	585.10385	228.1
[M+CH3COO]-	599.11950	231.3
[M+Na-2H]-	561.08032	230.7
[M]+	540.10510	230.0
[M]-	540.10620	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.11293

225.8

[M+Na]+

563.09487

234.3

[M-H]-

539.09837

233.2

[M+NH4]+

558.13947

228.7

[M+K]+

579.06881

234.9

[M+H-H2O]+

523.10291

212.9

[M+HCOO]-

585.10385

228.1

[M+CH3COO]-

599.11950

231.3

[M+Na-2H]-

561.08032

230.7

[M]+

540.10510

230.0

[M]-

540.10620

230.0

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

(1s,13s)-6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe