PubChemLite - Ws 79089c (C29H22O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H22O10/c1-10-7-12-8-13-9-16(39-11(2)30)20-21(17(13)25(33)18(12)29(36)38-10)27(35)22-23(28(20)37-3)26(34)19-14(24(22)32)5-4-6-15(19)31/h4-6,8,10,16,31,33,35H,7,9H2,1-3H3

InChIKey

KPZZVJIBEBNPBQ-UHFFFAOYSA-N

Compound name

(3,19,26-trihydroxy-15-methoxy-7-methyl-5,17,24-trioxo-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-nonaen-13-yl) acetate

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]+	531.12858	219.7
[M+Na]+	553.11052	227.3
[M-H]-	529.11402	224.3
[M+NH4]+	548.15512	226.4
[M+K]+	569.08446	226.5
[M+H-H2O]+	513.11856	209.3
[M+HCOO]-	575.11950	223.7
[M+CH3COO]-	589.13515	254.0
[M+Na-2H]-	551.09597	219.7
[M]+	530.12075	224.9
[M]-	530.12185	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.12858

219.7

[M+Na]+

553.11052

227.3

[M-H]-

529.11402

224.3

[M+NH4]+

548.15512

226.4

[M+K]+

569.08446

226.5

[M+H-H2O]+

513.11856

209.3

[M+HCOO]-

575.11950

223.7

[M+CH3COO]-

589.13515

254.0

[M+Na-2H]-

551.09597

219.7

[M]+

530.12075

224.9

[M]-

530.12185

224.9

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

Ws 79089c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe