PubChemLite - Chebi:173266 (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2CCC3=C([C@]2(CCC1=O)C)CC[C@]4(C3CCC4C(C)CCCC(C)C)C

InChI

InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19?,20-,22?,23?,24?,27+,28-/m0/s1

InChIKey

SDZUXFFGOQZLPK-RJBGAFQBSA-N

Compound name

(4S,10S,13R)-4,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,11,12,14,15,16,17-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]+	399.36214	206.9
[M+Na]+	421.34408	209.0
[M-H]-	397.34758	209.8
[M+NH4]+	416.38868	226.8
[M+K]+	437.31802	202.5
[M+H-H2O]+	381.35212	200.0
[M+HCOO]-	443.35306	212.5
[M+CH3COO]-	457.36871	231.1
[M+Na-2H]-	419.32953	200.2
[M]+	398.35431	201.4
[M]-	398.35541	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.36214

206.9

[M+Na]+

421.34408

209.0

[M-H]-

397.34758

209.8

[M+NH4]+

416.38868

226.8

[M+K]+

437.31802

202.5

[M+H-H2O]+

381.35212

200.0

[M+HCOO]-

443.35306

212.5

[M+CH3COO]-

457.36871

231.1

[M+Na-2H]-

419.32953

200.2

[M]+

398.35431

201.4

[M]-

398.35541

201.4

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

Chebi:173266

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe