PubChemLite - (3s,5r,8r,9s,10r,13s,14s,17r)-5,10,13,17-tetramethyl-4,6,7,8,9,11,12,14,15,16-decahydro-3h-cyclopenta[a]phenanthrene-3,17-diol (C21H34O2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@@H]4CC[C@@]([C@]4(CC[C@@H]3[C@]1(C=C[C@H](C2)O)C)C)(C)O

InChI

InChI=1S/C21H34O2/c1-18-9-6-15-16(19(18,2)10-5-14(22)13-18)7-11-20(3)17(15)8-12-21(20,4)23/h5,10,14-17,22-23H,6-9,11-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20+,21-/m1/s1

InChIKey

NZDUEHZAWOAARB-BWTDTTKRSA-N

Compound name

(3S,5R,8R,9S,10R,13S,14S,17R)-5,10,13,17-tetramethyl-4,6,7,8,9,11,12,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17-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]+	319.26318	181.2
[M+Na]+	341.24512	187.8
[M-H]-	317.24862	183.4
[M+NH4]+	336.28972	207.0
[M+K]+	357.21906	181.3
[M+H-H2O]+	301.25316	175.5
[M+HCOO]-	363.25410	188.5
[M+CH3COO]-	377.26975	189.9
[M+Na-2H]-	339.23057	182.9
[M]+	318.25535	174.6
[M]-	318.25645	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.26318

181.2

[M+Na]+

341.24512

187.8

[M-H]-

317.24862

183.4

[M+NH4]+

336.28972

207.0

[M+K]+

357.21906

181.3

[M+H-H2O]+

301.25316

175.5

[M+HCOO]-

363.25410

188.5

[M+CH3COO]-

377.26975

189.9

[M+Na-2H]-

339.23057

182.9

[M]+

318.25535

174.6

[M]-

318.25645

174.6

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

(3s,5r,8r,9s,10r,13s,14s,17r)-5,10,13,17-tetramethyl-4,6,7,8,9,11,12,14,15,16-decahydro-3h-cyclopenta[a]phenanthrene-3,17-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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