PubChemLite - Calicoferol a (C27H40O2)

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)/C=C/CC(C)C

InChI

InChI=1S/C27H40O2/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/h6,8-9,11,17-18,20,23-25,28H,7,10,12-16H2,1-5H3/b8-6+/t20-,23+,24-,25+,27-/m1/s1

InChIKey

MDPPOIXSNMVHOD-FBPKMIEBSA-N

Compound name

(1R,3aS,4S,7aR)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-1-[(E,2R)-6-methylhept-3-en-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]+	397.31011	203.8
[M+Na]+	419.29205	207.0
[M-H]-	395.29555	208.3
[M+NH4]+	414.33665	219.4
[M+K]+	435.26599	200.7
[M+H-H2O]+	379.30009	197.3
[M+HCOO]-	441.30103	215.5
[M+CH3COO]-	455.31668	226.2
[M+Na-2H]-	417.27750	196.5
[M]+	396.30228	201.6
[M]-	396.30338	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.31011

203.8

[M+Na]+

419.29205

207.0

[M-H]-

395.29555

208.3

[M+NH4]+

414.33665

219.4

[M+K]+

435.26599

200.7

[M+H-H2O]+

379.30009

197.3

[M+HCOO]-

441.30103

215.5

[M+CH3COO]-

455.31668

226.2

[M+Na-2H]-

417.27750

196.5

[M]+

396.30228

201.6

[M]-

396.30338

201.6

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

Calicoferol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe