PubChemLite - Nsc638030 (C27H34O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C#CCC(C(C2=CC(=C(C=C2)OC)OC)O)OC3C(C(C(C(O3)CO)O)O)O)OC

InChI

InChI=1S/C27H34O11/c1-33-17-10-8-15(12-20(17)35-3)6-5-7-19(23(29)16-9-11-18(34-2)21(13-16)36-4)37-27-26(32)25(31)24(30)22(14-28)38-27/h8-13,19,22-32H,7,14H2,1-4H3

InChIKey

IKIFYAWQFDKTCM-UHFFFAOYSA-N

Compound name

2-[1,5-bis(3,4-dimethoxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	535.21738	221.7
[M+Na]+	557.19932	226.1
[M-H]-	533.20282	222.6
[M+NH4]+	552.24392	221.6
[M+K]+	573.17326	224.7
[M+H-H2O]+	517.20736	206.6
[M+HCOO]-	579.20830	225.5
[M+CH3COO]-	593.22395	242.7
[M+Na-2H]-	555.18477	214.6
[M]+	534.20955	220.7
[M]-	534.21065	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.21738

221.7

[M+Na]+

557.19932

226.1

[M-H]-

533.20282

222.6

[M+NH4]+

552.24392

221.6

[M+K]+

573.17326

224.7

[M+H-H2O]+

517.20736

206.6

[M+HCOO]-

579.20830

225.5

[M+CH3COO]-

593.22395

242.7

[M+Na-2H]-

555.18477

214.6

[M]+

534.20955

220.7

[M]-

534.21065

220.7

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

Nsc638030

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe