PubChemLite - 87770-13-6 (C25H42O5)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C(=O)O[C@H]1C[C@H](C[C@H]2C1C(C(CC2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C

InChI

InChI=1S/C25H42O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h15-21,23,26H,6-14H2,1-5H3/t15-,16?,17-,18+,19+,20?,21-,23?/m0/s1

InChIKey

RCXGNJNDQYAWDC-SPZFCNDCSA-N

Compound name

[(1S,3S,4aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-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]+	423.31050	206.1
[M+Na]+	445.29244	206.5
[M-H]-	421.29594	210.1
[M+NH4]+	440.33704	215.3
[M+K]+	461.26638	204.5
[M+H-H2O]+	405.30048	198.9
[M+HCOO]-	467.30142	210.9
[M+CH3COO]-	481.31707	230.6
[M+Na-2H]-	443.27789	200.7
[M]+	422.30267	202.2
[M]-	422.30377	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.31050

206.1

[M+Na]+

445.29244

206.5

[M-H]-

421.29594

210.1

[M+NH4]+

440.33704

215.3

[M+K]+

461.26638

204.5

[M+H-H2O]+

405.30048

198.9

[M+HCOO]-

467.30142

210.9

[M+CH3COO]-

481.31707

230.6

[M+Na-2H]-

443.27789

200.7

[M]+

422.30267

202.2

[M]-

422.30377

202.2

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

87770-13-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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