PubChemLite - (2s)-2'-methoxykurarinone (C27H32O6)

Structural Information

Molecular Formula

SMILES

CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C

InChI

InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1

InChIKey

KTAQQSUPNZAWEY-OSPHWJPCSA-N

Compound name

(2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one

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]+	453.22716	211.2
[M+Na]+	475.20910	216.0
[M-H]-	451.21260	216.1
[M+NH4]+	470.25370	218.5
[M+K]+	491.18304	213.0
[M+H-H2O]+	435.21714	202.7
[M+HCOO]-	497.21808	222.3
[M+CH3COO]-	511.23373	236.2
[M+Na-2H]-	473.19455	205.5
[M]+	452.21933	214.9
[M]-	452.22043	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22716

211.2

[M+Na]+

475.20910

216.0

[M-H]-

451.21260

216.1

[M+NH4]+

470.25370

218.5

[M+K]+

491.18304

213.0

[M+H-H2O]+

435.21714

202.7

[M+HCOO]-

497.21808

222.3

[M+CH3COO]-

511.23373

236.2

[M+Na-2H]-

473.19455

205.5

[M]+

452.21933

214.9

[M]-

452.22043

214.9

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

(2s)-2'-methoxykurarinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe