PubChemLite - 8,19-dihydroxy-2-methyl-22-oxahexacyclo[11.8.1.01,13.02,11.04,9.015,20]docosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-tetrone (C22H14O7)

Structural Information

Molecular Formula

SMILES

CC12C(CC34C1(O3)C(=O)C5=C(C4=O)C=CC=C5O)C(=O)C6=C(C2=O)C=CC=C6O

InChI

InChI=1S/C22H14O7/c1-20-11(16(25)14-9(17(20)26)4-2-6-12(14)23)8-21-18(27)10-5-3-7-13(24)15(10)19(28)22(20,21)29-21/h2-7,11,23-24H,8H2,1H3

InChIKey

YTRIGSXSIOSWHA-UHFFFAOYSA-N

Compound name

8,19-dihydroxy-2-methyl-22-oxahexacyclo[11.8.1.01,13.02,11.04,9.015,20]docosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-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]+	391.08122	186.2
[M+Na]+	413.06316	200.1
[M-H]-	389.06666	195.0
[M+NH4]+	408.10776	201.9
[M+K]+	429.03710	196.0
[M+H-H2O]+	373.07120	180.9
[M+HCOO]-	435.07214	196.0
[M+CH3COO]-	449.08779	196.9
[M+Na-2H]-	411.04861	191.6
[M]+	390.07339	193.0
[M]-	390.07449	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.08122

186.2

[M+Na]+

413.06316

200.1

[M-H]-

389.06666

195.0

[M+NH4]+

408.10776

201.9

[M+K]+

429.03710

196.0

[M+H-H2O]+

373.07120

180.9

[M+HCOO]-

435.07214

196.0

[M+CH3COO]-

449.08779

196.9

[M+Na-2H]-

411.04861

191.6

[M]+

390.07339

193.0

[M]-

390.07449

193.0

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

8,19-dihydroxy-2-methyl-22-oxahexacyclo[11.8.1.01,13.02,11.04,9.015,20]docosa-4(9),5,7,15(20),16,18-hexaene-3,10,14,21-tetrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe