PubChemLite - Doristerol (C27H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CCC2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O

InChI

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23,25,28H,6-17H2,1-5H3/t19-,20+,21+,23-,25+,26+,27-/m1/s1

InChIKey

ONYPIMNXSARKFQ-NFTYELEKSA-N

Compound name

(3S,5S,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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]+	387.36214	204.1
[M+Na]+	409.34408	211.5
[M+NH4]+	404.38868	216.2
[M+K]+	425.31802	201.2
[M-H]-	385.34758	206.7
[M+Na-2H]-	407.32953	204.5
[M]+	386.35431	206.1
[M]-	386.35541	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.36214

204.1

[M+Na]+

409.34408

211.5

[M+NH4]+

404.38868

216.2

[M+K]+

425.31802

201.2

[M-H]-

385.34758

206.7

[M+Na-2H]-

407.32953

204.5

[M]+

386.35431

206.1

[M]-

386.35541

206.1

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

Doristerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe