PubChemLite - Prinsepiol (C20H22O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@]3(CO[C@@H]([C@]3(CO2)O)C4=CC(=C(C=C4)O)OC)O)O

InChI

InChI=1S/C20H22O8/c1-25-15-7-11(3-5-13(15)21)17-19(23)9-28-18(20(19,24)10-27-17)12-4-6-14(22)16(8-12)26-2/h3-8,17-18,21-24H,9-10H2,1-2H3/t17-,18-,19+,20+/m1/s1

InChIKey

IUWMJMIMXOEDKV-ZRNYENFQSA-N

Compound name

(3R,3aS,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol

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]+	391.13875	184.3
[M+Na]+	413.12069	192.4
[M-H]-	389.12419	192.5
[M+NH4]+	408.16529	199.0
[M+K]+	429.09463	191.5
[M+H-H2O]+	373.12873	180.2
[M+HCOO]-	435.12967	198.4
[M+CH3COO]-	449.14532	210.2
[M+Na-2H]-	411.10614	186.3
[M]+	390.13092	188.4
[M]-	390.13202	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.13875

184.3

[M+Na]+

413.12069

192.4

[M-H]-

389.12419

192.5

[M+NH4]+

408.16529

199.0

[M+K]+

429.09463

191.5

[M+H-H2O]+

373.12873

180.2

[M+HCOO]-

435.12967

198.4

[M+CH3COO]-

449.14532

210.2

[M+Na-2H]-

411.10614

186.3

[M]+

390.13092

188.4

[M]-

390.13202

188.4

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

Prinsepiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe