PubChemLite - Arctiin (C27H34O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC

InChI

InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1

InChIKey

XOJVHLIYNSOZOO-SWOBOCGESA-N

Compound name

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-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]+	535.21738	223.7
[M+Na]+	557.19932	226.7
[M-H]-	533.20282	232.7
[M+NH4]+	552.24392	225.1
[M+K]+	573.17326	227.6
[M+H-H2O]+	517.20736	214.7
[M+HCOO]-	579.20830	233.4
[M+CH3COO]-	593.22395	243.7
[M+Na-2H]-	555.18477	217.3
[M]+	534.20955	229.0
[M]-	534.21065	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.21738

223.7

[M+Na]+

557.19932

226.7

[M-H]-

533.20282

232.7

[M+NH4]+

552.24392

225.1

[M+K]+

573.17326

227.6

[M+H-H2O]+

517.20736

214.7

[M+HCOO]-

579.20830

233.4

[M+CH3COO]-

593.22395

243.7

[M+Na-2H]-

555.18477

217.3

[M]+

534.20955

229.0

[M]-

534.21065

229.0

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

Arctiin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe