PubChemLite - 5alpha-poriferastane (C29H52)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4)C)C)C(C)C

InChI

InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

GKBHKNPLNHLYHT-OHWAHKCESA-N

Compound name

(5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

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]+	401.41418	212.8
[M+Na]+	423.39612	211.1
[M-H]-	399.39962	214.2
[M+NH4]+	418.44072	231.8
[M+K]+	439.37006	204.8
[M+H-H2O]+	383.40416	205.2
[M+HCOO]-	445.40510	215.1
[M+CH3COO]-	459.42075	231.5
[M+Na-2H]-	421.38157	203.9
[M]+	400.40635	203.8
[M]-	400.40745	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.41418

212.8

[M+Na]+

423.39612

211.1

[M-H]-

399.39962

214.2

[M+NH4]+

418.44072

231.8

[M+K]+

439.37006

204.8

[M+H-H2O]+

383.40416

205.2

[M+HCOO]-

445.40510

215.1

[M+CH3COO]-

459.42075

231.5

[M+Na-2H]-

421.38157

203.9

[M]+

400.40635

203.8

[M]-

400.40745

203.8

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

5alpha-poriferastane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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