Ncgc00380938-01 (C21H34O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC3C(C(C(CO3)O)O)O)O)O)O

InChI

InChI=1S/C21H34O11/c1-9-5-4-6-21(2,3)12(9)18(28)32-20-17(27)15(25)14(24)11(31-20)8-30-19-16(26)13(23)10(22)7-29-19/h10-11,13-17,19-20,22-27H,4-8H2,1-3H3/t10?,11-,13?,14-,15+,16?,17-,19?,20+/m1/s1

InChIKey

JGMROMZJBQKIDK-RHDZYIEMSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate

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]+	463.217376	207.1
[M+Na]+	485.199318	208.6
[M-H]-	461.202824	209.2
[M+NH4]+	480.243923	210.7
[M+K]+	501.173258	210.5
[M+H-H2O]+	445.207360	200.3
[M+HCOO]-	507.208301	208.6
[M+CH3COO]-	521.223951	227.2
[M+Na-2H]-	483.184766	201.7
[M]+	462.20955142	204.7
[M]-	462.21064858	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.217376

207.1

[M+Na]+

485.199318

208.6

[M-H]-

461.202824

209.2

[M+NH4]+

480.243923

210.7

[M+K]+

501.173258

210.5

[M+H-H2O]+

445.207360

200.3

[M+HCOO]-

507.208301

208.6

[M+CH3COO]-

521.223951

227.2

[M+Na-2H]-

483.184766

201.7

[M]+

462.20955142

204.7

[M]-

462.21064858

204.7

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

Ncgc00380938-01

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe