PubChemLite - (-)-tracheloside (C27H34O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC

InChI

InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3

InChIKey

LWYAMIUSVGPFKS-UHFFFAOYSA-N

Compound name

4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-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]+	551.21228	224.1
[M+Na]+	573.19422	227.3
[M-H]-	549.19772	232.0
[M+NH4]+	568.23882	226.2
[M+K]+	589.16816	229.1
[M+H-H2O]+	533.20226	216.0
[M+HCOO]-	595.20320	232.4
[M+CH3COO]-	609.21885	244.1
[M+Na-2H]-	571.17967	219.7
[M]+	550.20445	229.9
[M]-	550.20555	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.21228

224.1

[M+Na]+

573.19422

227.3

[M-H]-

549.19772

232.0

[M+NH4]+

568.23882

226.2

[M+K]+

589.16816

229.1

[M+H-H2O]+

533.20226

216.0

[M+HCOO]-

595.20320

232.4

[M+CH3COO]-

609.21885

244.1

[M+Na-2H]-

571.17967

219.7

[M]+

550.20445

229.9

[M]-

550.20555

229.9

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

(-)-tracheloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe