PubChemLite - Isovitamin d3 (C27H44O)

Structural Information

Molecular Formula

SMILES

CC\1=CC[C@@H](C/C1=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)O

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/h11-13,19,21,24-26,28H,6-10,14-18H2,1-5H3/b22-12+,23-13+/t21-,24+,25-,26+,27-/m1/s1

InChIKey

LMBGVVOJTGHJNP-FVUVGDFOSA-N

Compound name

(1S,5E)-5-[(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-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]+	385.34648	204.6
[M+Na]+	407.32842	205.1
[M-H]-	383.33192	207.8
[M+NH4]+	402.37302	220.4
[M+K]+	423.30236	198.3
[M+H-H2O]+	367.33646	198.0
[M+HCOO]-	429.33740	213.2
[M+CH3COO]-	443.35305	223.0
[M+Na-2H]-	405.31387	195.6
[M]+	384.33865	197.4
[M]-	384.33975	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.34648

204.6

[M+Na]+

407.32842

205.1

[M-H]-

383.33192

207.8

[M+NH4]+

402.37302

220.4

[M+K]+

423.30236

198.3

[M+H-H2O]+

367.33646

198.0

[M+HCOO]-

429.33740

213.2

[M+CH3COO]-

443.35305

223.0

[M+Na-2H]-

405.31387

195.6

[M]+

384.33865

197.4

[M]-

384.33975

197.4

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

Isovitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe