PubChemLite - (23s)-23,25-dihydroxycalciol (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@@H](CC(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

InChI

InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22+,23+,24-,25+,27-/m1/s1

InChIKey

JVBPQHSRTHJMLM-WTHMTOCBSA-N

Compound name

(4S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,4-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]+	417.33632	209.5
[M+Na]+	439.31826	208.6
[M-H]-	415.32176	209.8
[M+NH4]+	434.36286	222.4
[M+K]+	455.29220	202.0
[M+H-H2O]+	399.32630	204.8
[M+HCOO]-	461.32724	212.6
[M+CH3COO]-	475.34289	222.9
[M+Na-2H]-	437.30371	201.0
[M]+	416.32849	199.4
[M]-	416.32959	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

209.5

[M+Na]+

439.31826

208.6

[M-H]-

415.32176

209.8

[M+NH4]+

434.36286

222.4

[M+K]+

455.29220

202.0

[M+H-H2O]+

399.32630

204.8

[M+HCOO]-

461.32724

212.6

[M+CH3COO]-

475.34289

222.9

[M+Na-2H]-

437.30371

201.0

[M]+

416.32849

199.4

[M]-

416.32959

199.4

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

(23s)-23,25-dihydroxycalciol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe