PubChemLite - 328058-47-5 (C20H26O7)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2C[C@@H]([C@](C3)(C(=C)C4)O)O)C(=O)O)C=O)C(=O)O

InChI

InChI=1S/C20H26O7/c1-10-7-19-8-20(10,27)12(22)6-11(19)18(9-21)5-3-4-17(2,16(25)26)14(18)13(19)15(23)24/h9,11-14,22,27H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12-,13+,14+,17+,18+,19-,20-/m0/s1

InChIKey

RYEQDBJAVSWVOI-ARCJWRNYSA-N

Compound name

(1S,2S,3S,4R,8R,9R,11S,12S)-8-formyl-11,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid

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]+	379.17513	187.3
[M+Na]+	401.15707	193.6
[M-H]-	377.16057	186.3
[M+NH4]+	396.20167	210.6
[M+K]+	417.13101	188.2
[M+H-H2O]+	361.16511	186.6
[M+HCOO]-	423.16605	191.8
[M+CH3COO]-	437.18170	211.3
[M+Na-2H]-	399.14252	187.5
[M]+	378.16730	184.1
[M]-	378.16840	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.17513

187.3

[M+Na]+

401.15707

193.6

[M-H]-

377.16057

186.3

[M+NH4]+

396.20167

210.6

[M+K]+

417.13101

188.2

[M+H-H2O]+

361.16511

186.6

[M+HCOO]-

423.16605

191.8

[M+CH3COO]-

437.18170

211.3

[M+Na-2H]-

399.14252

187.5

[M]+

378.16730

184.1

[M]-

378.16840

184.1

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

328058-47-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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