PubChemLite - Patuletin 3-(2''-apiosylgentiobioside) (C33H40O22)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(C(CO5)(CO)O)O)C6=CC(=C(C=C6)O)O)O

InChI

InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3

InChIKey

IQBTXBIIGNASBG-UHFFFAOYSA-N

Compound name

3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-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]+	789.20838	262.6
[M+Na]+	811.19032	266.2
[M-H]-	787.19382	260.7
[M+NH4]+	806.23492	264.6
[M+K]+	827.16426	266.3
[M+H-H2O]+	771.19836	259.5
[M+HCOO]-	833.19930	265.8
[M+CH3COO]-	847.21495	269.1
[M+Na-2H]-	809.17577	284.9
[M]+	788.20055	269.0
[M]-	788.20165	269.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.20838

262.6

[M+Na]+

811.19032

266.2

[M-H]-

787.19382

260.7

[M+NH4]+

806.23492

264.6

[M+K]+

827.16426

266.3

[M+H-H2O]+

771.19836

259.5

[M+HCOO]-

833.19930

265.8

[M+CH3COO]-

847.21495

269.1

[M+Na-2H]-

809.17577

284.9

[M]+

788.20055

269.0

[M]-

788.20165

269.0

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

Patuletin 3-(2''-apiosylgentiobioside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe