PubChemLite - Becocalcidiol (C23H36O2)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C

InChI

InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1

InChIKey

QSLUXQQUPXBIHH-YHSKWIAJSA-N

Compound name

(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol

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]+	345.27883	190.4
[M+Na]+	367.26077	197.5
[M+NH4]+	362.30537	198.8
[M+K]+	383.23471	190.4
[M-H]-	343.26427	192.2
[M+Na-2H]-	365.24622	190.7
[M]+	344.27100	191.6
[M]-	344.27210	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.27883

190.4

[M+Na]+

367.26077

197.5

[M+NH4]+

362.30537

198.8

[M+K]+

383.23471

190.4

[M-H]-

343.26427

192.2

[M+Na-2H]-

365.24622

190.7

[M]+

344.27100

191.6

[M]-

344.27210

191.6

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

Becocalcidiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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