PubChemLite - 3-deoxy-25-hydroxyvitamin d3 (C27H44O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\CCCCC3=C)C

InChI

InChI=1S/C27H44O/c1-20-10-6-7-12-22(20)14-15-23-13-9-19-27(5)24(16-17-25(23)27)21(2)11-8-18-26(3,4)28/h14-15,21,24-25,28H,1,6-13,16-19H2,2-5H3/b22-14-,23-15+/t21-,24-,25+,27-/m1/s1

InChIKey

AGECEAALPZMKEA-JRQXVFDWSA-N

Compound name

(6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

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]+	385.34648	204.4
[M+Na]+	407.32842	204.0
[M-H]-	383.33192	207.1
[M+NH4]+	402.37302	219.9
[M+K]+	423.30236	196.8
[M+H-H2O]+	367.33646	198.2
[M+HCOO]-	429.33740	211.2
[M+CH3COO]-	443.35305	221.0
[M+Na-2H]-	405.31387	197.5
[M]+	384.33865	195.0
[M]-	384.33975	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.34648

204.4

[M+Na]+

407.32842

204.0

[M-H]-

383.33192

207.1

[M+NH4]+

402.37302

219.9

[M+K]+

423.30236

196.8

[M+H-H2O]+

367.33646

198.2

[M+HCOO]-

429.33740

211.2

[M+CH3COO]-

443.35305

221.0

[M+Na-2H]-

405.31387

197.5

[M]+

384.33865

195.0

[M]-

384.33975

195.0

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

3-deoxy-25-hydroxyvitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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