(6z)-(1s,3r,14r)-9,10-seco-5(10),6,8-cholestatriene-1,3,25-triol (C27H44O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C[C@H](C[C@@H]1O)O)/C=C\C2=CCC[C@]3([C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C

InChI

InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-25,28-30H,6-8,12-17H2,1-5H3/b11-10-/t18-,22-,23-,24-,25+,27-/m1/s1

InChIKey

DOIZGAFWGREMOD-FTNBFKHKSA-N

Compound name

(1R,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-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]+	417.336316	209.4
[M+Na]+	439.318258	210.9
[M-H]-	415.321764	210.8
[M+NH4]+	434.362863	222.9
[M+K]+	455.292198	204.7
[M+H-H2O]+	399.326300	204.1
[M+HCOO]-	461.327241	216.0
[M+CH3COO]-	475.342891	224.5
[M+Na-2H]-	437.303706	203.1
[M]+	416.32849142	204.6
[M]-	416.32958858	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.336316

209.4

[M+Na]+

439.318258

210.9

[M-H]-

415.321764

210.8

[M+NH4]+

434.362863

222.9

[M+K]+

455.292198

204.7

[M+H-H2O]+

399.326300

204.1

[M+HCOO]-

461.327241

216.0

[M+CH3COO]-

475.342891

224.5

[M+Na-2H]-

437.303706

203.1

[M]+

416.32849142

204.6

[M]-

416.32958858

204.6

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

(6z)-(1s,3r,14r)-9,10-seco-5(10),6,8-cholestatriene-1,3,25-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe