PubChemLite - Martynoside (C31H40O15)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O

InChI

InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1

InChIKey

WLWAYPFRKDSFCL-CNMJWYMJSA-N

Compound name

[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	653.24398	246.8
[M+Na]+	675.22592	250.2
[M-H]-	651.22942	243.1
[M+NH4]+	670.27052	247.7
[M+K]+	691.19986	243.2
[M+H-H2O]+	635.23396	235.6
[M+HCOO]-	697.23490	249.4
[M+CH3COO]-	711.25055	264.7
[M+Na-2H]-	673.21137	269.8
[M]+	652.23615	254.4
[M]-	652.23725	254.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.24398

246.8

[M+Na]+

675.22592

250.2

[M-H]-

651.22942

243.1

[M+NH4]+

670.27052

247.7

[M+K]+

691.19986

243.2

[M+H-H2O]+

635.23396

235.6

[M+HCOO]-

697.23490

249.4

[M+CH3COO]-

711.25055

264.7

[M+Na-2H]-

673.21137

269.8

[M]+

652.23615

254.4

[M]-

652.23725

254.4

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

Martynoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe