Compound np-005508 (C25H34O8)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C(C(C4C3)(C)CCC(=O)O)C(C)(C)O)O)C)OC

InChI

InChI=1S/C25H34O8/c1-12-14-11-32-22(29)18(14)20(31-6)13-9-16-24(4,8-7-17(27)28)21(23(2,3)30)15(26)10-25(16,5)33-19(12)13/h15-16,21,26,30H,7-11H2,1-6H3,(H,27,28)

InChIKey

NNOMPFCNQCRAIO-UHFFFAOYSA-N

Compound name

3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoic 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]+	463.232646	207.5
[M+Na]+	485.214588	214.0
[M-H]-	461.218094	210.3
[M+NH4]+	480.259193	220.6
[M+K]+	501.188528	213.4
[M+H-H2O]+	445.222630	204.0
[M+HCOO]-	507.223571	211.2
[M+CH3COO]-	521.239221	234.8
[M+Na-2H]-	483.200036	209.0
[M]+	462.22482142	212.1
[M]-	462.22591858	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.232646

207.5

[M+Na]+

485.214588

214.0

[M-H]-

461.218094

210.3

[M+NH4]+

480.259193

220.6

[M+K]+

501.188528

213.4

[M+H-H2O]+

445.222630

204.0

[M+HCOO]-

507.223571

211.2

[M+CH3COO]-

521.239221

234.8

[M+Na-2H]-

483.200036

209.0

[M]+

462.22482142

212.1

[M]-

462.22591858

212.1

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

Compound np-005508

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe