PubChemLite - Dormatinone (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](CCC(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO

InChI

InChI=1S/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,26-,27+/m0/s1

InChIKey

ANPHLQXCHVRCDX-LURFOZDGSA-N

Compound name

(2S,6S)-7-hydroxy-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-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	209.8
[M+Na]+	439.31826	210.1
[M-H]-	415.32176	209.7
[M+NH4]+	434.36286	227.0
[M+K]+	455.29220	204.4
[M+H-H2O]+	399.32630	204.0
[M+HCOO]-	461.32724	212.0
[M+CH3COO]-	475.34289	227.5
[M+Na-2H]-	437.30371	203.1
[M]+	416.32849	202.7
[M]-	416.32959	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

209.8

[M+Na]+

439.31826

210.1

[M-H]-

415.32176

209.7

[M+NH4]+

434.36286

227.0

[M+K]+

455.29220

204.4

[M+H-H2O]+

399.32630

204.0

[M+HCOO]-

461.32724

212.0

[M+CH3COO]-

475.34289

227.5

[M+Na-2H]-

437.30371

203.1

[M]+

416.32849

202.7

[M]-

416.32959

202.7

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

Dormatinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe