PubChemLite - 20-epi-eldecalcitol (C30H50O4)

Structural Information

Molecular Formula

SMILES

CC(CCCC(C)(C)O)C1CCC\2C1(CCC/C2=C\C=C/3\CC(C(C(C3=C)O)CCCO)O)C

InChI

InChI=1S/C30H50O4/c1-20(9-6-16-29(3,4)34)25-14-15-26-22(10-7-17-30(25,26)5)12-13-23-19-27(32)24(11-8-18-31)28(33)21(23)2/h12-13,20,24-28,31-34H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13-

InChIKey

QOVWEUHJARWCDV-GGULSIJQSA-N

Compound name

(5Z)-5-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropyl)-4-methylidenecyclohexane-1,3-diol

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]+	475.37818	221.9
[M+Na]+	497.36012	225.3
[M+NH4]+	492.40472	226.9
[M+K]+	513.33406	220.2
[M-H]-	473.36362	220.7
[M+Na-2H]-	495.34557	218.7
[M]+	474.37035	221.5
[M]-	474.37145	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.37818

221.9

[M+Na]+

497.36012

225.3

[M+NH4]+

492.40472

226.9

[M+K]+

513.33406

220.2

[M-H]-

473.36362

220.7

[M+Na-2H]-

495.34557

218.7

[M]+

474.37035

221.5

[M]-

474.37145

221.5

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

20-epi-eldecalcitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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