Ncgc00380554-01 (C22H38O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(C)C3CCC(=CC3)C)O)O)O)O)O)O

InChI

InChI=1S/C22H38O10/c1-10-5-7-12(8-6-10)22(3,4)32-21-19(28)17(26)15(24)13(31-21)9-29-20-18(27)16(25)14(23)11(2)30-20/h5,11-21,23-28H,6-9H2,1-4H3/t11-,12?,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1

InChIKey

JIDXOGPQCVBGSC-BXUICYMCSA-N

Compound name

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]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]+	463.253776	210.5
[M+Na]+	485.235718	211.0
[M-H]-	461.239224	212.4
[M+NH4]+	480.280323	212.3
[M+K]+	501.209658	212.1
[M+H-H2O]+	445.243760	203.2
[M+HCOO]-	507.244701	210.9
[M+CH3COO]-	521.260351	228.6
[M+Na-2H]-	483.221166	205.3
[M]+	462.24595142	207.3
[M]-	462.24704858	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.253776

210.5

[M+Na]+

485.235718

211.0

[M-H]-

461.239224

212.4

[M+NH4]+

480.280323

212.3

[M+K]+

501.209658

212.1

[M+H-H2O]+

445.243760

203.2

[M+HCOO]-

507.244701

210.9

[M+CH3COO]-

521.260351

228.6

[M+Na-2H]-

483.221166

205.3

[M]+

462.24595142

207.3

[M]-

462.24704858

207.3

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

Ncgc00380554-01

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe