PubChemLite - 114801-27-3 (C25H38O6)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@@H]1[C@@H]([C@@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)CO

InChI

InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3/t15-,16+,18-,19-,20-,21+,23-/m1/s1

InChIKey

ATPFRGQBOVFFQM-WJIDAKASSA-N

Compound name

[(1S,3R,7R,8R,8aS)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

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]+	435.27413	207.1
[M+Na]+	457.25607	208.7
[M-H]-	433.25957	210.5
[M+NH4]+	452.30067	215.0
[M+K]+	473.23001	206.5
[M+H-H2O]+	417.26411	199.6
[M+HCOO]-	479.26505	213.5
[M+CH3COO]-	493.28070	229.9
[M+Na-2H]-	455.24152	203.3
[M]+	434.26630	205.7
[M]-	434.26740	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.27413

207.1

[M+Na]+

457.25607

208.7

[M-H]-

433.25957

210.5

[M+NH4]+

452.30067

215.0

[M+K]+

473.23001

206.5

[M+H-H2O]+

417.26411

199.6

[M+HCOO]-

479.26505

213.5

[M+CH3COO]-

493.28070

229.9

[M+Na-2H]-

455.24152

203.3

[M]+

434.26630

205.7

[M]-

434.26740

205.7

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

114801-27-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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