PubChemLite - Vitamin d3 (C27H44O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

InChIKey

QYSXJUFSXHHAJI-YRZJJWOYSA-N

Compound name

(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-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]+	385.34648	204.9
[M+Na]+	407.32842	211.5
[M+NH4]+	402.37302	213.5
[M+K]+	423.30236	203.3
[M-H]-	383.33192	207.3
[M+Na-2H]-	405.31387	205.0
[M]+	384.33865	206.3
[M]-	384.33975	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.34648

204.9

[M+Na]+

407.32842

211.5

[M+NH4]+

402.37302

213.5

[M+K]+

423.30236

203.3

[M-H]-

383.33192

207.3

[M+Na-2H]-

405.31387

205.0

[M]+

384.33865

206.3

[M]-

384.33975

206.3

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

Vitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe