Poriferast-8-en-3beta-ol (C29H50O)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C

InChI

InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25-26,30H,7-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,28+,29-/m1/s1

InChIKey

YCBMXIIYHMNHDU-IXYHWDSJSA-N

Compound name

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

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]+	415.393446	213.8
[M+Na]+	437.375388	213.6
[M-H]-	413.378894	214.7
[M+NH4]+	432.419993	232.0
[M+K]+	453.349328	207.2
[M+H-H2O]+	397.383430	207.1
[M+HCOO]-	459.384371	216.2
[M+CH3COO]-	473.400021	232.0
[M+Na-2H]-	435.360836	205.6
[M]+	414.38562142	206.6
[M]-	414.38671858	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.393446

213.8

[M+Na]+

437.375388

213.6

[M-H]-

413.378894

214.7

[M+NH4]+

432.419993

232.0

[M+K]+

453.349328

207.2

[M+H-H2O]+

397.383430

207.1

[M+HCOO]-

459.384371

216.2

[M+CH3COO]-

473.400021

232.0

[M+Na-2H]-

435.360836

205.6

[M]+

414.38562142

206.6

[M]-

414.38671858

206.6

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

Poriferast-8-en-3beta-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe