PubChemLite - 609797-06-0 (C27H27NO7)

Structural Information

Molecular Formula

SMILES

COCCCN1C(C(=C(C1=O)O)C(=O)C2=CC=CO2)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OC

InChI

InChI=1S/C27H27NO7/c1-32-14-7-13-28-24(23(26(30)27(28)31)25(29)21-10-6-15-34-21)19-11-12-20(22(16-19)33-2)35-17-18-8-4-3-5-9-18/h3-6,8-12,15-16,24,30H,7,13-14,17H2,1-2H3

InChIKey

CDZPWFNUXIOKDP-UHFFFAOYSA-N

Compound name

3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-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]+	478.18602	212.5
[M+Na]+	500.16796	218.2
[M-H]-	476.17146	224.2
[M+NH4]+	495.21256	219.8
[M+K]+	516.14190	215.7
[M+H-H2O]+	460.17600	203.2
[M+HCOO]-	522.17694	231.8
[M+CH3COO]-	536.19259	234.3
[M+Na-2H]-	498.15341	207.6
[M]+	477.17819	220.3
[M]-	477.17929	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.18602

212.5

[M+Na]+

500.16796

218.2

[M-H]-

476.17146

224.2

[M+NH4]+

495.21256

219.8

[M+K]+

516.14190

215.7

[M+H-H2O]+

460.17600

203.2

[M+HCOO]-

522.17694

231.8

[M+CH3COO]-

536.19259

234.3

[M+Na-2H]-

498.15341

207.6

[M]+

477.17819

220.3

[M]-

477.17929

220.3

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

609797-06-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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