PubChemLite - Ws79089a (C27H20O9)

Structural Information

Molecular Formula

SMILES

CC1CC2=CC3=C(C4=C(C(C3)O)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)O)OC)C(=C2C(=O)O1)O

InChI

InChI=1S/C27H20O9/c1-9-6-10-7-11-8-14(29)18-19(15(11)23(31)16(10)27(34)36-9)25(33)20-21(26(18)35-2)24(32)17-12(22(20)30)4-3-5-13(17)28/h3-5,7,9,14,28-29,31,33H,6,8H2,1-2H3

InChIKey

HRWPMELFEHBAIH-UHFFFAOYSA-N

Compound name

3,13,19,26-tetrahydroxy-15-methoxy-7-methyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,17,24-trione

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]+	489.11800	211.2
[M+Na]+	511.09994	219.9
[M-H]-	487.10344	215.1
[M+NH4]+	506.14454	219.4
[M+K]+	527.07388	217.6
[M+H-H2O]+	471.10798	201.3
[M+HCOO]-	533.10892	215.3
[M+CH3COO]-	547.12457	217.8
[M+Na-2H]-	509.08539	212.3
[M]+	488.11017	214.3
[M]-	488.11127	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.11800

211.2

[M+Na]+

511.09994

219.9

[M-H]-

487.10344

215.1

[M+NH4]+

506.14454

219.4

[M+K]+

527.07388

217.6

[M+H-H2O]+

471.10798

201.3

[M+HCOO]-

533.10892

215.3

[M+CH3COO]-

547.12457

217.8

[M+Na-2H]-

509.08539

212.3

[M]+

488.11017

214.3

[M]-

488.11127

214.3

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

Ws79089a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe