PubChemLite - Myricatomentoside ii (C27H34O11)

Structural Information

Molecular Formula

SMILES

COC1=C2C=C(CCCCC(=O)C(CC3=CC2=C(C=C3)O)O)C(=C1OC)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C27H34O11/c1-35-25-16-11-14(5-3-4-6-18(30)19(31)10-13-7-8-17(29)15(16)9-13)24(26(25)36-2)38-27-23(34)22(33)21(32)20(12-28)37-27/h7-9,11,19-23,27-29,31-34H,3-6,10,12H2,1-2H3

InChIKey

BSILZSYJTIBPFN-UHFFFAOYSA-N

Compound name

3,8-dihydroxy-16,17-dimethoxy-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-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	223.3
[M+Na]+	557.19932	226.1
[M-H]-	533.20282	219.9
[M+NH4]+	552.24392	223.7
[M+K]+	573.17326	226.8
[M+H-H2O]+	517.20736	219.2
[M+HCOO]-	579.20830	224.0
[M+CH3COO]-	593.22395	238.8
[M+Na-2H]-	555.18477	220.2
[M]+	534.20955	222.6
[M]-	534.21065	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.21738

223.3

[M+Na]+

557.19932

226.1

[M-H]-

533.20282

219.9

[M+NH4]+

552.24392

223.7

[M+K]+

573.17326

226.8

[M+H-H2O]+

517.20736

219.2

[M+HCOO]-

579.20830

224.0

[M+CH3COO]-

593.22395

238.8

[M+Na-2H]-

555.18477

220.2

[M]+

534.20955

222.6

[M]-

534.21065

222.6

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

Myricatomentoside ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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