Compound np-014990 (C25H34O7)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C(C(CC2(C13CC4=C(C=C(C(=C4O3)C=O)CO)O)C)O)OC(=O)C)(C)C

InChI

InChI=1S/C25H34O7/c1-13-6-7-20-23(3,4)22(31-14(2)28)19(30)10-24(20,5)25(13)9-16-18(29)8-15(11-26)17(12-27)21(16)32-25/h8,12-13,19-20,22,26,29-30H,6-7,9-11H2,1-5H3

InChIKey

ZTVXBYHCHQJAQR-UHFFFAOYSA-N

Compound name

[7'-formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate

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]+	447.237716	203.2
[M+Na]+	469.219658	210.7
[M-H]-	445.223164	206.9
[M+NH4]+	464.264263	219.8
[M+K]+	485.193598	207.8
[M+H-H2O]+	429.227700	199.0
[M+HCOO]-	491.228641	209.7
[M+CH3COO]-	505.244291	229.3
[M+Na-2H]-	467.205106	202.5
[M]+	446.22989142	204.7
[M]-	446.23098858	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.237716

203.2

[M+Na]+

469.219658

210.7

[M-H]-

445.223164

206.9

[M+NH4]+

464.264263

219.8

[M+K]+

485.193598

207.8

[M+H-H2O]+

429.227700

199.0

[M+HCOO]-

491.228641

209.7

[M+CH3COO]-

505.244291

229.3

[M+Na-2H]-

467.205106

202.5

[M]+

446.22989142

204.7

[M]-

446.23098858

204.7

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

Compound np-014990

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe