PubChemLite - Dormantinol (C27H46O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](CC[C@@H]([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)O)CO

InChI

InChI=1S/C27H46O3/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/h6,17-18,20-25,28-30H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1

InChIKey

YDFJGPFMKWECQA-BXTYSGRPSA-N

Compound name

(2S,5S,6S)-6-[(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]-2-methylheptane-1,5-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]+	419.35198	211.2
[M+Na]+	441.33392	210.9
[M-H]-	417.33742	209.8
[M+NH4]+	436.37852	227.8
[M+K]+	457.30786	205.1
[M+H-H2O]+	401.34196	205.9
[M+HCOO]-	463.34290	211.7
[M+CH3COO]-	477.35855	226.0
[M+Na-2H]-	439.31937	204.2
[M]+	418.34415	203.2
[M]-	418.34525	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.35198

211.2

[M+Na]+

441.33392

210.9

[M-H]-

417.33742

209.8

[M+NH4]+

436.37852

227.8

[M+K]+

457.30786

205.1

[M+H-H2O]+

401.34196

205.9

[M+HCOO]-

463.34290

211.7

[M+CH3COO]-

477.35855

226.0

[M+Na-2H]-

439.31937

204.2

[M]+

418.34415

203.2

[M]-

418.34525

203.2

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

Dormantinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe