Isofucostanol (C29H50O)

Structural Information

Molecular Formula

SMILES

C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[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/h7,19-20,22-27,30H,8-18H2,1-6H3/b21-7-/t20-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey

CQSRUKJFZKVYCY-IYGRKUFDSA-N

Compound name

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-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	213.0
[M-H]-	413.378894	214.3
[M+NH4]+	432.419993	231.9
[M+K]+	453.349328	206.2
[M+H-H2O]+	397.383430	207.4
[M+HCOO]-	459.384371	215.0
[M+CH3COO]-	473.400021	231.1
[M+Na-2H]-	435.360836	204.7
[M]+	414.38562142	204.3
[M]-	414.38671858	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.393446

213.8

[M+Na]+

437.375388

213.0

[M-H]-

413.378894

214.3

[M+NH4]+

432.419993

231.9

[M+K]+

453.349328

206.2

[M+H-H2O]+

397.383430

207.4

[M+HCOO]-

459.384371

215.0

[M+CH3COO]-

473.400021

231.1

[M+Na-2H]-

435.360836

204.7

[M]+

414.38562142

204.3

[M]-

414.38671858

204.3

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

Isofucostanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe