PubChemLite - Neocomplanoside (C24H24O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O

InChI

InChI=1S/C24H24O12/c1-10(25)33-9-16-18(28)20(30)21(31)24(35-16)36-23-19(29)17-14(27)7-13(32-2)8-15(17)34-22(23)11-3-5-12(26)6-4-11/h3-8,16,18,20-21,24,26-28,30-31H,9H2,1-2H3/t16-,18-,20+,21-,24+/m1/s1

InChIKey

DDGCBCUITQFEFG-ZTHZTRLZSA-N

Compound name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate

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]+	505.13405	213.6
[M+Na]+	527.11599	219.2
[M-H]-	503.11949	220.0
[M+NH4]+	522.16059	214.8
[M+K]+	543.08993	221.3
[M+H-H2O]+	487.12403	203.4
[M+HCOO]-	549.12497	222.3
[M+CH3COO]-	563.14062	237.9
[M+Na-2H]-	525.10144	211.9
[M]+	504.12622	219.7
[M]-	504.12732	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.13405

213.6

[M+Na]+

527.11599

219.2

[M-H]-

503.11949

220.0

[M+NH4]+

522.16059

214.8

[M+K]+

543.08993

221.3

[M+H-H2O]+

487.12403

203.4

[M+HCOO]-

549.12497

222.3

[M+CH3COO]-

563.14062

237.9

[M+Na-2H]-

525.10144

211.9

[M]+

504.12622

219.7

[M]-

504.12732

219.7

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

Neocomplanoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe