PubChemLite - 7,26-dhxyclso (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)CO)C1CCC2[C@@]1(CCC3C2[C@@H](CC4=CC(=O)CC[C@]34C)O)C

InChI

InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24-,25?,26+,27-/m1/s1

InChIKey

KVJVJJWIEXCECB-JZGXDVPNSA-N

Compound name

(7R,10R,13R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	417.33632	209.3
[M+Na]+	439.31826	210.8
[M-H]-	415.32176	209.5
[M+NH4]+	434.36286	226.9
[M+K]+	455.29220	204.5
[M+H-H2O]+	399.32630	203.4
[M+HCOO]-	461.32724	212.4
[M+CH3COO]-	475.34289	227.9
[M+Na-2H]-	437.30371	203.2
[M]+	416.32849	203.2
[M]-	416.32959	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

209.3

[M+Na]+

439.31826

210.8

[M-H]-

415.32176

209.5

[M+NH4]+

434.36286

226.9

[M+K]+

455.29220

204.5

[M+H-H2O]+

399.32630

203.4

[M+HCOO]-

461.32724

212.4

[M+CH3COO]-

475.34289

227.9

[M+Na-2H]-

437.30371

203.2

[M]+

416.32849

203.2

[M]-

416.32959

203.2

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

7,26-dhxyclso

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe