PubChemLite - Phyllamyricoside b (C27H30O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C(=C(C(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)CO)C4=CC5=C(C=C4)OCO5)OC

InChI

InChI=1S/C27H30O12/c1-34-18-6-13-14(7-19(18)35-2)26(39-27-25(33)24(32)23(31)21(10-30)38-27)16(9-29)15(8-28)22(13)12-3-4-17-20(5-12)37-11-36-17/h3-7,21,23-25,27-33H,8-11H2,1-2H3/t21-,23-,24+,25-,27+/m1/s1

InChIKey

MKGXQOJRVYDQIO-FOORKGQUSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[4-(1,3-benzodioxol-5-yl)-2,3-bis(hydroxymethyl)-6,7-dimethoxynaphthalen-1-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]+	547.18098	226.0
[M+Na]+	569.16292	230.3
[M-H]-	545.16642	232.5
[M+NH4]+	564.20752	226.5
[M+K]+	585.13686	232.4
[M+H-H2O]+	529.17096	217.8
[M+HCOO]-	591.17190	230.6
[M+CH3COO]-	605.18755	245.6
[M+Na-2H]-	567.14837	223.2
[M]+	546.17315	232.8
[M]-	546.17425	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.18098

226.0

[M+Na]+

569.16292

230.3

[M-H]-

545.16642

232.5

[M+NH4]+

564.20752

226.5

[M+K]+

585.13686

232.4

[M+H-H2O]+

529.17096

217.8

[M+HCOO]-

591.17190

230.6

[M+CH3COO]-

605.18755

245.6

[M+Na-2H]-

567.14837

223.2

[M]+

546.17315

232.8

[M]-

546.17425

232.8

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

Phyllamyricoside b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe