PubChemLite - 132242-50-3 (C26H40O11)

Structural Information

Molecular Formula

SMILES

CC1(CCCC2(C1C(OC2=O)OC3C(C(C(C(O3)CO)O)O)O)C)C4CCC5CC4(CC5(CO)O)C=O

InChI

InChI=1S/C26H40O11/c1-23(15-5-4-13-8-25(15,11-28)10-26(13,34)12-29)6-3-7-24(2)19(23)21(37-22(24)33)36-20-18(32)17(31)16(30)14(9-27)35-20/h11,13-21,27,29-32,34H,3-10,12H2,1-2H3

InChIKey

RNCYPVVUMUQCQI-UHFFFAOYSA-N

Compound name

2-[4,7a-dimethyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,5,6,7-tetrahydro-3H-2-benzofuran-4-yl]-6-hydroxy-6-(hydroxymethyl)bicyclo[3.2.1]octane-1-carbaldehyde

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]+	529.26438	216.6
[M+Na]+	551.24632	219.7
[M-H]-	527.24982	218.2
[M+NH4]+	546.29092	229.3
[M+K]+	567.22026	218.7
[M+H-H2O]+	511.25436	215.5
[M+HCOO]-	573.25530	213.3
[M+CH3COO]-	587.27095	237.5
[M+Na-2H]-	549.23177	215.7
[M]+	528.25655	215.2
[M]-	528.25765	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.26438

216.6

[M+Na]+

551.24632

219.7

[M-H]-

527.24982

218.2

[M+NH4]+

546.29092

229.3

[M+K]+

567.22026

218.7

[M+H-H2O]+

511.25436

215.5

[M+HCOO]-

573.25530

213.3

[M+CH3COO]-

587.27095

237.5

[M+Na-2H]-

549.23177

215.7

[M]+

528.25655

215.2

[M]-

528.25765

215.2

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

132242-50-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe