Dtxsid90974963 (C22H22O10)

Structural Information

Molecular Formula

SMILES

CC1CC(C(C2(O1)C3=C(CC(O2)CC(=O)O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC(=O)C

InChI

InChI=1S/C22H22O10/c1-9-6-15(30-10(2)23)21(29)22(31-9)18-13(7-11(32-22)8-16(25)26)19(27)12-4-3-5-14(24)17(12)20(18)28/h3-5,9,11,15,21,24,29H,6-8H2,1-2H3,(H,25,26)

InChIKey

ZALAFWZWSLVCID-UHFFFAOYSA-N

Compound name

2-(4'-acetyloxy-3',9-dihydroxy-6'-methyl-5,10-dioxospiro[3,4-dihydrobenzo[g]isochromene-1,2'-oxane]-3-yl)acetic acid

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]+	447.128576	196.3
[M+Na]+	469.110518	202.4
[M-H]-	445.114024	200.7
[M+NH4]+	464.155123	204.8
[M+K]+	485.084458	203.3
[M+H-H2O]+	429.118560	189.2
[M+HCOO]-	491.119501	202.0
[M+CH3COO]-	505.135151	230.1
[M+Na-2H]-	467.095966	197.0
[M]+	446.12075142	198.2
[M]-	446.12184858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.128576

196.3

[M+Na]+

469.110518

202.4

[M-H]-

445.114024

200.7

[M+NH4]+

464.155123

204.8

[M+K]+

485.084458

203.3

[M+H-H2O]+

429.118560

189.2

[M+HCOO]-

491.119501

202.0

[M+CH3COO]-

505.135151

230.1

[M+Na-2H]-

467.095966

197.0

[M]+

446.12075142

198.2

[M]-

446.12184858

198.2

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

Dtxsid90974963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe