PubChemLite - (10r,13r)-17-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-3,6-dione (C29H46O2)

Structural Information

Molecular Formula

SMILES

CC[C@H](CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C

InChI

InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1

InChIKey

UVFOCYGYACXLAY-UQYXHCMHSA-N

Compound name

(10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

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]+	427.35708	212.4
[M+Na]+	449.33902	213.8
[M-H]-	425.34252	215.0
[M+NH4]+	444.38362	230.7
[M+K]+	465.31296	207.9
[M+H-H2O]+	409.34706	205.8
[M+HCOO]-	471.34800	216.8
[M+CH3COO]-	485.36365	236.3
[M+Na-2H]-	447.32447	204.5
[M]+	426.34925	207.5
[M]-	426.35035	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.35708

212.4

[M+Na]+

449.33902

213.8

[M-H]-

425.34252

215.0

[M+NH4]+

444.38362

230.7

[M+K]+

465.31296

207.9

[M+H-H2O]+

409.34706

205.8

[M+HCOO]-

471.34800

216.8

[M+CH3COO]-

485.36365

236.3

[M+Na-2H]-

447.32447

204.5

[M]+

426.34925

207.5

[M]-

426.35035

207.5

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-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthrene-3,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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