PubChemLite - 6-methylprevitamin d3 / 6-methylprecholecalciferol (C28H46O)

Structural Information

Molecular Formula

SMILES

CC1=C(C[C@H](CC1)O)/C(=C/C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)/C

InChI

InChI=1S/C28H46O/c1-19(2)9-7-10-21(4)26-14-15-27-23(11-8-16-28(26,27)6)17-22(5)25-18-24(29)13-12-20(25)3/h11,17,19,21,24,26-27,29H,7-10,12-16,18H2,1-6H3/b22-17+/t21-,24+,26-,27+,28-/m1/s1

InChIKey

LSMNSOVKLBDZMU-DUVJLZCRSA-N

Compound name

(1S)-3-[(E)-1-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]prop-1-en-2-yl]-4-methylcyclohex-3-en-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]+	399.36214	208.3
[M+Na]+	421.34408	208.7
[M-H]-	397.34758	211.8
[M+NH4]+	416.38868	223.5
[M+K]+	437.31802	202.7
[M+H-H2O]+	381.35212	201.7
[M+HCOO]-	443.35306	216.8
[M+CH3COO]-	457.36871	227.8
[M+Na-2H]-	419.32953	198.7
[M]+	398.35431	203.1
[M]-	398.35541	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.36214

208.3

[M+Na]+

421.34408

208.7

[M-H]-

397.34758

211.8

[M+NH4]+

416.38868

223.5

[M+K]+

437.31802

202.7

[M+H-H2O]+

381.35212

201.7

[M+HCOO]-

443.35306

216.8

[M+CH3COO]-

457.36871

227.8

[M+Na-2H]-

419.32953

198.7

[M]+

398.35431

203.1

[M]-

398.35541

203.1

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

6-methylprevitamin d3 / 6-methylprecholecalciferol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe