PubChemLite - Vitamin d6 (C29H46O)

Structural Information

Molecular Formula

SMILES

CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)C(C)C

InChI

InChI=1S/C29H46O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h10,12-14,20,22-23,26-28,30H,4,7-9,11,15-19H2,1-3,5-6H3/b12-10+,24-13+,25-14-/t22-,23+,26+,27-,28+,29-/m1/s1

InChIKey

SGDMQAPHDOAHCO-HAGFTUHFSA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-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]+	411.36214	211.5
[M+Na]+	433.34408	210.5
[M-H]-	409.34758	214.0
[M+NH4]+	428.38868	225.9
[M+K]+	449.31802	202.8
[M+H-H2O]+	393.35212	205.2
[M+HCOO]-	455.35306	217.3
[M+CH3COO]-	469.36871	228.2
[M+Na-2H]-	431.32953	199.6
[M]+	410.35431	201.4
[M]-	410.35541	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.36214

211.5

[M+Na]+

433.34408

210.5

[M-H]-

409.34758

214.0

[M+NH4]+

428.38868

225.9

[M+K]+

449.31802

202.8

[M+H-H2O]+

393.35212

205.2

[M+HCOO]-

455.35306

217.3

[M+CH3COO]-

469.36871

228.2

[M+Na-2H]-

431.32953

199.6

[M]+

410.35431

201.4

[M]-

410.35541

201.4

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

Vitamin d6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe