PubChemLite - Calicoferol d (C28H42O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)O)CCC2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)/C(=C/CC(C)C)/C

InChI

InChI=1S/C28H42O2/c1-18(2)7-8-19(3)21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h8-9,11,17-18,21,24-26,29H,7,10,12-16H2,1-6H3/b19-8+/t21-,24?,25-,26+,28-/m1/s1

InChIKey

VCPSCMZUIRKCJL-HOCQEXNISA-N

Compound name

(1R,3aS,7aR)-1-[(E,2S)-3,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

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]+	411.32576	207.6
[M+Na]+	433.30770	210.1
[M-H]-	409.31120	212.0
[M+NH4]+	428.35230	222.6
[M+K]+	449.28164	204.2
[M+H-H2O]+	393.31574	201.3
[M+HCOO]-	455.31668	218.0
[M+CH3COO]-	469.33233	230.0
[M+Na-2H]-	431.29315	198.7
[M]+	410.31793	205.1
[M]-	410.31903	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.32576

207.6

[M+Na]+

433.30770

210.1

[M-H]-

409.31120

212.0

[M+NH4]+

428.35230

222.6

[M+K]+

449.28164

204.2

[M+H-H2O]+

393.31574

201.3

[M+HCOO]-

455.31668

218.0

[M+CH3COO]-

469.33233

230.0

[M+Na-2H]-

431.29315

198.7

[M]+

410.31793

205.1

[M]-

410.31903

205.1

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

Calicoferol d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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