PubChemLite - (10r,13r)-17-[(2r,5r)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(=O)C4)C)C

InChI

InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,23-26H,7-8,10-17H2,1-6H3/t19-,20-,23?,24?,25?,26?,27+,28-/m1/s1

InChIKey

ATIPVUGMJZAJPC-PHOXBLGLSA-N

Compound name

(10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-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]+	399.36214	207.0
[M+Na]+	421.34408	214.2
[M+NH4]+	416.38868	218.8
[M+K]+	437.31802	204.3
[M-H]-	397.34758	209.5
[M+Na-2H]-	419.32953	207.2
[M]+	398.35431	208.9
[M]-	398.35541	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.36214

207.0

[M+Na]+

421.34408

214.2

[M+NH4]+

416.38868

218.8

[M+K]+

437.31802

204.3

[M-H]-

397.34758

209.5

[M+Na-2H]-

419.32953

207.2

[M]+

398.35431

208.9

[M]-

398.35541

208.9

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

(10r,13r)-17-[(2r,5r)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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