PubChemLite - Asperterpenoid a(1-) (C25H38O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CC[C@@]2([C@@H]1[C@@H]3[C@H]4C[C@]4([C@@H]5CCC(=C5C[C@]3(CC2)CO)C(=O)O)C)C

InChI

InChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/t15-,18-,19-,20+,21+,23+,24+,25-/m1/s1

InChIKey

IVOQOKYIPJPDKP-LQAIXYHKSA-N

Compound name

(1S,2R,4R,5S,11S,14S,17R,18S)-11-(hydroxymethyl)-4,14-dimethyl-17-propan-2-ylpentacyclo[9.7.0.02,4.05,9.014,18]octadec-8-ene-8-carboxylic 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]+	387.28938	191.1
[M+Na]+	409.27132	196.8
[M-H]-	385.27482	195.6
[M+NH4]+	404.31592	208.4
[M+K]+	425.24526	191.3
[M+H-H2O]+	369.27936	189.4
[M+HCOO]-	431.28030	195.7
[M+CH3COO]-	445.29595	198.2
[M+Na-2H]-	407.25677	187.9
[M]+	386.28155	188.5
[M]-	386.28265	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.28938

191.1

[M+Na]+

409.27132

196.8

[M-H]-

385.27482

195.6

[M+NH4]+

404.31592

208.4

[M+K]+

425.24526

191.3

[M+H-H2O]+

369.27936

189.4

[M+HCOO]-

431.28030

195.7

[M+CH3COO]-

445.29595

198.2

[M+Na-2H]-

407.25677

187.9

[M]+

386.28155

188.5

[M]-

386.28265

188.5

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

Asperterpenoid a(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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