Cholesta-5,24-diene-2,3,21-triol, (2b,3a)- (C27H44O3)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(CO)C1CCC2C1(CCC3C2CC=C4C3(C[C@@H]([C@H](C4)O)O)C)C)C

InChI

InChI=1S/C27H44O3/c1-17(2)6-5-7-18(16-28)21-10-11-22-20-9-8-19-14-24(29)25(30)15-27(19,4)23(20)12-13-26(21,22)3/h6,8,18,20-25,28-30H,5,7,9-16H2,1-4H3/t18?,20?,21?,22?,23?,24-,25-,26?,27?/m0/s1

InChIKey

LVAFGRDFKBLIFB-WOLMNOQLSA-N

Compound name

(2S,3S)-17-(1-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-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]+	417.336316	209.8
[M+Na]+	439.318258	211.0
[M-H]-	415.321764	208.7
[M+NH4]+	434.362863	226.8
[M+K]+	455.292198	204.0
[M+H-H2O]+	399.326300	204.4
[M+HCOO]-	461.327241	211.4
[M+CH3COO]-	475.342891	225.1
[M+Na-2H]-	437.303706	203.4
[M]+	416.32849142	202.0
[M]-	416.32958858	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.336316

209.8

[M+Na]+

439.318258

211.0

[M-H]-

415.321764

208.7

[M+NH4]+

434.362863

226.8

[M+K]+

455.292198

204.0

[M+H-H2O]+

399.326300

204.4

[M+HCOO]-

461.327241

211.4

[M+CH3COO]-

475.342891

225.1

[M+Na-2H]-

437.303706

203.4

[M]+

416.32849142

202.0

[M]-

416.32958858

202.0

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

Cholesta-5,24-diene-2,3,21-triol, (2b,3a)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe