PubChemLite - Griseucin b (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]+	447.12858	196.3
[M+Na]+	469.11052	202.4
[M-H]-	445.11402	200.7
[M+NH4]+	464.15512	204.8
[M+K]+	485.08446	203.3
[M+H-H2O]+	429.11856	189.2
[M+HCOO]-	491.11950	202.0
[M+CH3COO]-	505.13515	230.1
[M+Na-2H]-	467.09597	197.0
[M]+	446.12075	198.2
[M]-	446.12185	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12858

196.3

[M+Na]+

469.11052

202.4

[M-H]-

445.11402

200.7

[M+NH4]+

464.15512

204.8

[M+K]+

485.08446

203.3

[M+H-H2O]+

429.11856

189.2

[M+HCOO]-

491.11950

202.0

[M+CH3COO]-

505.13515

230.1

[M+Na-2H]-

467.09597

197.0

[M]+

446.12075

198.2

[M]-

446.12185

198.2

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

Griseucin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe