PubChemLite - Chebi:192028 (C28H30O10)

Structural Information

Molecular Formula

SMILES

CC12CC3C4(C56C1C(C(=O)O5)(C7(C=CC8(CC=CC(=O)C8(C7CCC6C(=O)O4)C)O)O)OCC2C(=O)O3)C

InChI

InChI=1S/C28H30O10/c1-22-11-17-24(3)27-13(19(31)37-24)6-7-15-23(2)16(29)5-4-8-25(23,33)9-10-26(15,34)28(20(22)27,21(32)38-27)35-12-14(22)18(30)36-17/h4-5,9-10,13-15,17,20,33-34H,6-8,11-12H2,1-3H3

InChIKey

WKKNNSSKEXVLKY-UHFFFAOYSA-N

Compound name

14,17-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.2.01,5.02,24.08,17.09,14.018,27.021,26]nonacosa-11,15-diene-4,10,22,29-tetrone

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]+	527.19118	250.3
[M+Na]+	549.17312	254.7
[M-H]-	525.17662	251.6
[M+NH4]+	544.21772	258.3
[M+K]+	565.14706	253.3
[M+H-H2O]+	509.18116	242.6
[M+HCOO]-	571.18210	244.8
[M+CH3COO]-	585.19775	248.0
[M+Na-2H]-	547.15857	243.0
[M]+	526.18335	249.9
[M]-	526.18445	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19118

250.3

[M+Na]+

549.17312

254.7

[M-H]-

525.17662

251.6

[M+NH4]+

544.21772

258.3

[M+K]+

565.14706

253.3

[M+H-H2O]+

509.18116

242.6

[M+HCOO]-

571.18210

244.8

[M+CH3COO]-

585.19775

248.0

[M+Na-2H]-

547.15857

243.0

[M]+

526.18335

249.9

[M]-

526.18445

249.9

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

Chebi:192028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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