PubChemLite - Nsc354462 (C19H22O8)

Structural Information

Molecular Formula

SMILES

CC1C/C=C\C(=O)C2C(O2)CC([C@H](C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O

InChI

InChI=1S/C19H22O8/c1-9-4-3-5-12(20)18-15(27-18)8-14(22)17(23)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9?,14?,15?,17-,18?/m0/s1

InChIKey

HDZUUVQEDFZKAX-JOLUUEAESA-N

Compound name

(2S,9Z)-2,3,16-trihydroxy-18-methoxy-12-methyl-6,13-dioxatricyclo[13.4.0.05,7]nonadeca-1(15),9,16,18-tetraene-8,14-dione

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]+	379.13875	178.6
[M+Na]+	401.12069	188.7
[M-H]-	377.12419	181.9
[M+NH4]+	396.16529	181.8
[M+K]+	417.09463	188.0
[M+H-H2O]+	361.12873	177.2
[M+HCOO]-	423.12967	189.4
[M+CH3COO]-	437.14532	211.6
[M+Na-2H]-	399.10614	180.1
[M]+	378.13092	182.4
[M]-	378.13202	182.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.13875

178.6

[M+Na]+

401.12069

188.7

[M-H]-

377.12419

181.9

[M+NH4]+

396.16529

181.8

[M+K]+

417.09463

188.0

[M+H-H2O]+

361.12873

177.2

[M+HCOO]-

423.12967

189.4

[M+CH3COO]-

437.14532

211.6

[M+Na-2H]-

399.10614

180.1

[M]+

378.13092

182.4

[M]-

378.13202

182.4

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

Nsc354462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe