PubChemLite - Calicoferol e (C27H42O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)CCCC(C)C

InChI

InChI=1S/C27H42O2/c1-18(2)7-6-8-20(4)24-13-14-25-23(26(29)15-16-27(24,25)5)12-10-21-17-22(28)11-9-19(21)3/h9,11,17-18,20,23-25,28H,6-8,10,12-16H2,1-5H3/t20-,23+,24-,25+,27-/m1/s1

InChIKey

OZROZYIBIZOAQQ-DLBXBJKMSA-N

Compound name

(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-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]+	399.32576	205.0
[M+Na]+	421.30770	207.8
[M-H]-	397.31120	209.4
[M+NH4]+	416.35230	220.5
[M+K]+	437.28164	202.1
[M+H-H2O]+	381.31574	198.3
[M+HCOO]-	443.31668	216.5
[M+CH3COO]-	457.33233	227.5
[M+Na-2H]-	419.29315	197.6
[M]+	398.31793	203.5
[M]-	398.31903	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.32576

205.0

[M+Na]+

421.30770

207.8

[M-H]-

397.31120

209.4

[M+NH4]+

416.35230

220.5

[M+K]+

437.28164

202.1

[M+H-H2O]+

381.31574

198.3

[M+HCOO]-

443.31668

216.5

[M+CH3COO]-

457.33233

227.5

[M+Na-2H]-

419.29315

197.6

[M]+

398.31793

203.5

[M]-

398.31903

203.5

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

Calicoferol e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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